(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol

C15H22O3 — CID 129428969

IUPAC(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
SMILESCC1(C)C[C@@H]2[C@H](O)c3cocc3C[C@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H22O3/c1-14(2)5-10-12(6-14)15(3,17)4-9-7-18-8-11(9)13(10)16/h7-8,10,12-13,16-17H,4-6H2,1-3H3/t10-,12+,13-,15-/m0/s1
InChIKeyCJMRDWKLOVHYSM-QJZXMWHDSA-N
MW250.34 g/mol
LogP2.67
Rot. Bonds

About (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol

(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol (PubChem CID 129428969) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol.

Molecular Properties

Compound Name(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
PubChem CID129428969
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
SMILESCC1(C)C[C@@H]2[C@H](O)c3cocc3C[C@](C)(O)[C@@H]2C1
InChIInChI=1S/C15H22O3/c1-14(2)5-10-12(6-14)15(3,17)4-9-7-18-8-11(9)13(10)16/h7-8,10,12-13,16-17H,4-6H2,1-3H3/t10-,12+,13-,15-/m0/s1
InChIKeyCJMRDWKLOVHYSM-QJZXMWHDSA-N
XLogP2.67
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol with MolForge

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Related Compounds

5-ethoxy-7,7-dimethyl-5,5a,6,8,8a,9-hexahydro-4H-azuleno[5,6-c]furan-9-ol
CID 85288716
4,7,7-trimethyl-5,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-4,9-diol
CID 163075025
(5S,5aS,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 46934149
(5S,5aS,8aR)-9-chloro-5-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 10062457
(1R,2S,3R,7S,8S,9R,10R)-5,5,8-trimethyl-11-oxatetracyclo[7.3.1.01,9.03,7]tridecane-2,8,10-triol
CID 10754379
1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol
CID 163009179
(5S,5aS,8aS,9R)-5-ethoxy-9-hydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
CID 10541840
3,9-dihydroxy-5-methoxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-3H-azuleno[5,6-c]furan-1-one
CID 138989886
1-bromo-2-methyl-1,3-dihydroinden-2-ol
CID 174888924
1,4,4-trimethyl-10-oxatetracyclo[6.4.1.02,6.011,13]tridecane-7,8,11,12-tetrol
CID 85223180
bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate
CID 139038171
3,3-dimethylcyclobutane-1,2-diol
CID 12791421

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol?
The IUPAC name of (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol (CID 129428969) is (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol.
What is the SMILES notation for (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol?
The canonical SMILES for (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol is CC1(C)C[C@@H]2[C@H](O)c3cocc3C[C@](C)(O)[C@@H]2C1.
What is the InChIKey of (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol?
The InChIKey is CJMRDWKLOVHYSM-QJZXMWHDSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)5-10-12(6-14)15(3,17)4-9-7-18-8-11(9)13(10)16/h7-8,10,12-13,16-17H,4-6H2,1-3H3/t10-,12+,13-,15-/m0/s1.
What are the key properties of (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol?
(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol has a molecular weight of 250.34 g/mol, XLogP of 2.67, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol is sourced from PubChem (CID 129428969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).