(1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol

C20H32O5 — CID 10831837

IUPAC(1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol
SMILESC[C@@H]1C[C@@H]2OC(O)[C@@H]3CCC[C@H]([C@@]1(C)[C@@H]1C[C@H]4CCO[C@H]4O1)[C@@]23CO
InChIInChI=1S/C20H32O5/c1-11-8-16-20(10-21)13(17(22)24-16)4-3-5-14(20)19(11,2)15-9-12-6-7-23-18(12)25-15/h11-18,21-22H,3-10H2,1-2H3/t11-,12-,13+,14-,15+,16+,17?,18+,19+,20+/m1/s1
InChIKeyGDTLWUOBXNRBNT-WXNRAVIESA-N
MW352.47 g/mol
LogP2.30
Rot. Bonds2

About (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol

(1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol (PubChem CID 10831837) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol.

Molecular Properties

Compound Name(1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol
PubChem CID10831837
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol
SMILESC[C@@H]1C[C@@H]2OC(O)[C@@H]3CCC[C@H]([C@@]1(C)[C@@H]1C[C@H]4CCO[C@H]4O1)[C@@]23CO
InChIInChI=1S/C20H32O5/c1-11-8-16-20(10-21)13(17(22)24-16)4-3-5-14(20)19(11,2)15-9-12-6-7-23-18(12)25-15/h11-18,21-22H,3-10H2,1-2H3/t11-,12-,13+,14-,15+,16+,17?,18+,19+,20+/m1/s1
InChIKeyGDTLWUOBXNRBNT-WXNRAVIESA-N
XLogP2.30
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol with MolForge

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Related Compounds

(3R,4S,4aR)-4-[(3aS,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-3,4-dimethyl-2,3,4a,5,6,7-hexahydronaphthalen-1-one
CID 101006799
[(1S,2S,3R,4aR,5R,6S,8S,8aR)-5-[(3aS,5R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] propanoate
CID 162898985
5-methyl-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan
CID 118906429
[(1S,2R,4aR,5S,7R,8S,8aR)-8-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-1,2,3-trihydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 168680089
[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-1-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl 2-methylbut-2-enoate
CID 162844614
(1S,3R,4S,4aR,7S,8R,8aR)-4-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-8a-(hydroxymethyl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1,7-diol
CID 139072714
[8-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-4a-(acetyloxymethyl)-3-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] 2-methylbutanoate
CID 53462598
(6-methyl-6-bicyclo[3.1.0]hexanyl)methanol
CID 75109427
2,3-dimethyltricyclo[4.3.0.02,5]nonane
CID 90794908
[(4R,4aR,5R,7R,8S,8aR)-8-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 162953135
2-[2-[4-hydroxy-4a,5-bis(hydroxymethyl)-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
CID 85258629
(3-methyloxetan-3-yl)methanol;oxetan-2-ol
CID 89400317

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol?
The IUPAC name of (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol (CID 10831837) is (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol.
What is the SMILES notation for (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol?
The canonical SMILES for (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol is C[C@@H]1C[C@@H]2OC(O)[C@@H]3CCC[C@H]([C@@]1(C)[C@@H]1C[C@H]4CCO[C@H]4O1)[C@@]23CO.
What is the InChIKey of (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol?
The InChIKey is GDTLWUOBXNRBNT-WXNRAVIESA-N. The full InChI is InChI=1S/C20H32O5/c1-11-8-16-20(10-21)13(17(22)24-16)4-3-5-14(20)19(11,2)15-9-12-6-7-23-18(12)25-15/h11-18,21-22H,3-10H2,1-2H3/t11-,12-,13+,14-,15+,16+,17?,18+,19+,20+/m1/s1.
What are the key properties of (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol?
(1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol has a molecular weight of 352.47 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R,9S,10R,12R)-9-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-12-(hydroxymethyl)-9,10-dimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-ol is sourced from PubChem (CID 10831837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).