(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

C15H21ClO3 — CID 10062457

IUPAC(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
SMILESCC1(C)C[C@H]2C(Cl)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3
InChIInChI=1S/C15H21ClO3/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,18H,4-7H2,1-3H3/t9-,11+,12?,15+/m1/s1
InChIKeySZBNGBDTRDAJOV-XRQPTMFVSA-N
MW284.78 g/mol
LogP2.65
Rot. Bonds

About (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

(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 (PubChem CID 10062457) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10062457
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Name(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
SMILESCC1(C)C[C@H]2C(Cl)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3
InChIInChI=1S/C15H21ClO3/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,18H,4-7H2,1-3H3/t9-,11+,12?,15+/m1/s1
InChIKeySZBNGBDTRDAJOV-XRQPTMFVSA-N
XLogP2.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(5S,5aR,8aS,9S)-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydroazuleno[5,6-c]furan-5,9-diol
CID 129428969
(5aS,8aS)-7,7-dimethyl-5-methylidene-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 71681913
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
(4S,5aR)-4-hydroxy-4,7,7-trimethyl-1,5,5a,6-tetrahydrocyclopenta[e][2]benzofuran-3-one
CID 57404422
(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
trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
CID 130863746
8a-hydroxy-4,7,7-trimethyl-4,5,5a,6-tetrahydro-3H-cyclopenta[g][2]benzofuran-1,8-dione
CID 76524607
(1R,3S,9S,11S,12S,14R,15R,16S,17S,18S)-15-chloro-9,17,18-trihydroxy-11-methyl-16-propan-2-yl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one
CID 24944429
(1R,3S,11S,12S,14R,15R,16R,17S,18S)-15-chloro-17,18-dihydroxy-16-(2-hydroxypropan-2-yl)-11-methyl-6,13,19-trioxahexacyclo[14.2.1.03,11.04,8.012,14.012,18]nonadec-4(8)-en-7-one
CID 24944378

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C[C@H]2C(Cl)C3=C(C[C@](C)(O)[C@H]2C1)C(=O)OC3.
What is the InChIKey of (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?
The InChIKey is SZBNGBDTRDAJOV-XRQPTMFVSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,18H,4-7H2,1-3H3/t9-,11+,12?,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 284.78 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10062457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).