2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate

C30H48O5 — CID 45273389

IUPAC2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate
SMILESCC(=O)OCC[C@]1(C)[C@@H]([C@H](C)/C=C\C(C)C(C)C)CC[C@H]1C1=C[C@H](O)[C@H]2C[C@@H](O)CC[C@]2(C)C1=O
InChIInChI=1S/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-35-21(5)31)23-17-27(33)26-16-22(32)12-13-30(26,7)28(23)34/h8-9,17-20,22,24-27,32-33H,10-16H2,1-7H3/b9-8-/t19?,20-,22+,24-,25+,26-,27+,29-,30+/m1/s1
InChIKeyFROIKMSNOWQOFC-XZWVTAEMSA-N
MW488.71 g/mol
LogP5.49
Rot. Bonds8

About 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate

2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate (PubChem CID 45273389) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate.

Molecular Properties

Compound Name2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate
PubChem CID45273389
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate
SMILESCC(=O)OCC[C@]1(C)[C@@H]([C@H](C)/C=C\C(C)C(C)C)CC[C@H]1C1=C[C@H](O)[C@H]2C[C@@H](O)CC[C@]2(C)C1=O
InChIInChI=1S/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-35-21(5)31)23-17-27(33)26-16-22(32)12-13-30(26,7)28(23)34/h8-9,17-20,22,24-27,32-33H,10-16H2,1-7H3/b9-8-/t19?,20-,22+,24-,25+,26-,27+,29-,30+/m1/s1
InChIKeyFROIKMSNOWQOFC-XZWVTAEMSA-N
XLogP5.49
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate?
The IUPAC name of 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate (CID 45273389) is 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate.
What is the SMILES notation for 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate?
The canonical SMILES for 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate is CC(=O)OCC[C@]1(C)[C@@H]([C@H](C)/C=C\C(C)C(C)C)CC[C@H]1C1=C[C@H](O)[C@H]2C[C@@H](O)CC[C@]2(C)C1=O.
What is the InChIKey of 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate?
The InChIKey is FROIKMSNOWQOFC-XZWVTAEMSA-N. The full InChI is InChI=1S/C30H48O5/c1-18(2)19(3)8-9-20(4)24-10-11-25(29(24,6)14-15-35-21(5)31)23-17-27(33)26-16-22(32)12-13-30(26,7)28(23)34/h8-9,17-20,22,24-27,32-33H,10-16H2,1-7H3/b9-8-/t19?,20-,22+,24-,25+,26-,27+,29-,30+/m1/s1.
What are the key properties of 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate?
2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate has a molecular weight of 488.71 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-5-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopentyl]ethyl acetate is sourced from PubChem (CID 45273389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).