(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

C15H22O5 — CID 46934149

IUPAC(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
SMILESCC1(C)C[C@H]2[C@H](O)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3O
InChIInChI=1S/C15H22O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h7,9,11,13,16,18-19H,4-6H2,1-3H3/t7-,9+,11+,13?,15+/m1/s1
InChIKeyMWDNWQAVYQDZQI-XEFOFRDHSA-N
MW282.34 g/mol
LogP0.73
Rot. Bonds

About (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

(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 (PubChem CID 46934149) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46934149
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(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
SMILESCC1(C)C[C@H]2[C@H](O)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3O
InChIInChI=1S/C15H22O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h7,9,11,13,16,18-19H,4-6H2,1-3H3/t7-,9+,11+,13?,15+/m1/s1
InChIKeyMWDNWQAVYQDZQI-XEFOFRDHSA-N
XLogP0.73
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
CID 129428969
(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
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
1,4,4-trimethyl-10-oxatetracyclo[6.4.1.02,6.011,13]tridecane-7,8,11,12-tetrol
CID 85223180
(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
(1S,8R,9R,13S)-11,11-dimethyl-3,5-dioxo-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-ene-8-carbaldehyde
CID 46867351
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1,4,4-trimethyl-9-oxatricyclo[6.3.1.02,6]dodecane-7,8-diol
CID 163009179
(2S,3S,4S,7S)-3,4,7-trihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-furo[3,4-b]pyran-5-one
CID 124871935
(5R,5aR,8aR,9S,9aS)-9-hydroxy-5,7,7-trimethyl-1,5,5a,6,8,8a,9,9a-octahydroazuleno[5,6-c]furan-3-one
CID 14109864

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@H]2[C@H](O)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3O.
What is the InChIKey of (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?
The InChIKey is MWDNWQAVYQDZQI-XEFOFRDHSA-N. The full InChI is InChI=1S/C15H22O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h7,9,11,13,16,18-19H,4-6H2,1-3H3/t7-,9+,11+,13?,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 282.34 g/mol, XLogP of 0.73, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46934149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).