(2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one

C24H37N3O12 — CID 66553445

IUPAC(2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one
SMILESCO[C@@]1(C)O[C@H]2[C@H](O[C@]1(C)OC)C(=O)[C@@H](OC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C24H37N3O12/c1-21(2)34-15-12(33-20-18(17(15)35-21)36-22(3,4)39-20)10-31-19-13(28)16-14(11(32-19)9-26-27-25)37-23(5,29-7)24(6,30-8)38-16/h11-12,14-20H,9-10H2,1-8H3/t11-,12-,14-,15+,16-,17+,18-,19+,20-,23+,24+/m1/s1
InChIKeyRSLKEDXAYDEOHK-GXULKBLTSA-N
MW559.57 g/mol
LogP1.51
Rot. Bonds7

About (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one

(2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one (PubChem CID 66553445) has the molecular formula C24H37N3O12 and a molecular weight of 559.57 g/mol. Its IUPAC name is (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one.

Molecular Properties

Compound Name(2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one
PubChem CID66553445
Molecular FormulaC24H37N3O12
Molecular Weight559.57 g/mol
Exact Mass559.24
IUPAC Name(2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one
SMILESCO[C@@]1(C)O[C@H]2[C@H](O[C@]1(C)OC)C(=O)[C@@H](OC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O[C@@H]2CN=[N+]=[N-]
InChIInChI=1S/C24H37N3O12/c1-21(2)34-15-12(33-20-18(17(15)35-21)36-22(3,4)39-20)10-31-19-13(28)16-14(11(32-19)9-26-27-25)37-23(5,29-7)24(6,30-8)38-16/h11-12,14-20H,9-10H2,1-8H3/t11-,12-,14-,15+,16-,17+,18-,19+,20-,23+,24+/m1/s1
InChIKeyRSLKEDXAYDEOHK-GXULKBLTSA-N
XLogP1.51
TPSA167.36 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one with MolForge

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Related Compounds

(1R,2S,6S,8R,9S)-8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 124768010
8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 2755079
(1S,2R,6R,8R,9R)-9-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 14541401
8-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methanol;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl trifluoromethanesulfonate
CID 159002137
(3aR,5R,6S,6aR)-5-(azidomethyl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14954314
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203
methyl (3aR,4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 15459904
(2R,3R,5R,6S)-5,6-bis(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane
CID 59439595
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dihydrogen phosphate
CID 11221476
(3aS,4R,6S,7R,7aR)-4-(azidomethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 25267135
methyl (E)-3-[(4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enoate
CID 58996855

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one?
The IUPAC name of (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one (CID 66553445) is (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one.
What is the SMILES notation for (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one?
The canonical SMILES for (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one is CO[C@@]1(C)O[C@H]2[C@H](O[C@]1(C)OC)C(=O)[C@@H](OC[C@H]1O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]31)O[C@@H]2CN=[N+]=[N-].
What is the InChIKey of (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one?
The InChIKey is RSLKEDXAYDEOHK-GXULKBLTSA-N. The full InChI is InChI=1S/C24H37N3O12/c1-21(2)34-15-12(33-20-18(17(15)35-21)36-22(3,4)39-20)10-31-19-13(28)16-14(11(32-19)9-26-27-25)37-23(5,29-7)24(6,30-8)38-16/h11-12,14-20H,9-10H2,1-8H3/t11-,12-,14-,15+,16-,17+,18-,19+,20-,23+,24+/m1/s1.
What are the key properties of (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one?
(2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one has a molecular weight of 559.57 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,5R,7S,8aS)-5-(azidomethyl)-2,3-dimethoxy-2,3-dimethyl-7-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-5,8a-dihydro-4aH-pyrano[3,4-b][1,4]dioxin-8-one is sourced from PubChem (CID 66553445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).