(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol

C20H28O6 — CID 11740029

IUPAC(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
SMILESCC1(C)OC[C@@H]2C(O)[C@@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C20H28O6/c1-19(2)23-11-13-14(21)16(22-10-12-8-6-5-7-9-12)18-17(15(13)24-19)25-20(3,4)26-18/h5-9,13-18,21H,10-11H2,1-4H3/t13-,14?,15-,16-,17+,18-/m1/s1
InChIKeyXHAWNGQQJLUMDJ-BIFHNEBASA-N
MW364.44 g/mol
LogP2.23
Rot. Bonds3

About (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol

(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol (PubChem CID 11740029) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol.

Molecular Properties

Compound Name(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
PubChem CID11740029
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol
SMILESCC1(C)OC[C@@H]2C(O)[C@@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C20H28O6/c1-19(2)23-11-13-14(21)16(22-10-12-8-6-5-7-9-12)18-17(15(13)24-19)25-20(3,4)26-18/h5-9,13-18,21H,10-11H2,1-4H3/t13-,14?,15-,16-,17+,18-/m1/s1
InChIKeyXHAWNGQQJLUMDJ-BIFHNEBASA-N
XLogP2.23
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol with MolForge

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Related Compounds

(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(3aS,4S,5S,6S,7R,7aR)-2,2,7-trimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6-triol;deuterium monohydride;(1R,2S,6S,7S,8R,9R)-4,4,8,11,11-pentamethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-ol;(1R,3S,7R,9S)-5,5,8,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol;(1R,3S,7R,9S)-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
CID 158927291
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(1S,2S,3S,4R,4aR,5R,6S,7S,8R,8aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6,7,8-tetrakis(phenylmethoxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,2,3-triol
CID 102309359
(4aS,5R,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-6-[[(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-7-yl]amino]-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-5-ol
CID 10259185
7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol?
The IUPAC name of (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol (CID 11740029) is (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol.
What is the SMILES notation for (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol?
The canonical SMILES for (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol is CC1(C)OC[C@@H]2C(O)[C@@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol?
The InChIKey is XHAWNGQQJLUMDJ-BIFHNEBASA-N. The full InChI is InChI=1S/C20H28O6/c1-19(2)23-11-13-14(21)16(22-10-12-8-6-5-7-9-12)18-17(15(13)24-19)25-20(3,4)26-18/h5-9,13-18,21H,10-11H2,1-4H3/t13-,14?,15-,16-,17+,18-/m1/s1.
What are the key properties of (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol?
(1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol has a molecular weight of 364.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,9R)-4,4,12,12-tetramethyl-7-phenylmethoxy-3,5,11,13-tetraoxatricyclo[7.4.0.02,6]tridecan-8-ol is sourced from PubChem (CID 11740029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).