(3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

C22H32O3 — CID 162977921

IUPAC(3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCO[C@H]1CCC(=O)C2=C1O[C@@]1(C)CC=C([C@H](C)CCC=C(C)C)[C@H]1C2
InChIInChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)16-11-12-22(4)18(16)13-17-19(23)9-10-20(24-5)21(17)25-22/h7,11,15,18,20H,6,8-10,12-13H2,1-5H3/t15-,18-,20+,22+/m1/s1
InChIKeyKTFDSGHEJVHEAB-WOIRZILMSA-N
MW344.50 g/mol
LogP5.13
Rot. Bonds5

About (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

(3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 162977921) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name(3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID162977921
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name(3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCO[C@H]1CCC(=O)C2=C1O[C@@]1(C)CC=C([C@H](C)CCC=C(C)C)[C@H]1C2
InChIInChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)16-11-12-22(4)18(16)13-17-19(23)9-10-20(24-5)21(17)25-22/h7,11,15,18,20H,6,8-10,12-13H2,1-5H3/t15-,18-,20+,22+/m1/s1
InChIKeyKTFDSGHEJVHEAB-WOIRZILMSA-N
XLogP5.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one with MolForge

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Related Compounds

Bca 4
CID 101718096
Tricycloalternarene 3a
CID 15720100
Tricycloalternarene 4a
CID 10497654
Tricycloalternarene 4b
CID 10759906
Tricycloalternarene 6a
CID 100943921
Tricycloalternarene 7a
CID 100943923
Tricycloalternarene 1a
CID 101936006
Tricycloalternarene 5a
CID 139585349
Tricycloalterfurene C
CID 139589791
Tricycloalterfurene A
CID 139589793
Bca 11
CID 139587962
Tricycloalternarene 2a
CID 6443494

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The IUPAC name of (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 162977921) is (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is CO[C@H]1CCC(=O)C2=C1O[C@@]1(C)CC=C([C@H](C)CCC=C(C)C)[C@H]1C2.
What is the InChIKey of (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is KTFDSGHEJVHEAB-WOIRZILMSA-N. The full InChI is InChI=1S/C22H32O3/c1-14(2)7-6-8-15(3)16-11-12-22(4)18(16)13-17-19(23)9-10-20(24-5)21(17)25-22/h7,11,15,18,20H,6,8-10,12-13H2,1-5H3/t15-,18-,20+,22+/m1/s1.
What are the key properties of (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
(3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one has a molecular weight of 344.50 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,9aR)-5-methoxy-3a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 162977921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).