(6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one

C18H30O2 — CID 57134790

IUPAC(6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one
SMILESC=C1C[C@H]2C[C@@H](O)[C@H]([C@@H](CC)CC(C)C(=O)CC)[C@@H]2C1
InChIInChI=1S/C18H30O2/c1-5-13(9-12(4)16(19)6-2)18-15-8-11(3)7-14(15)10-17(18)20/h12-15,17-18,20H,3,5-10H2,1-2,4H3/t12?,13-,14-,15+,17+,18+/m0/s1
InChIKeyPLXIGXFLJJKSAE-JFJMDWJOSA-N
MW278.44 g/mol
LogP3.98
Rot. Bonds6

About (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one

(6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one (PubChem CID 57134790) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one.

Molecular Properties

Compound Name(6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one
PubChem CID57134790
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one
SMILESC=C1C[C@H]2C[C@@H](O)[C@H]([C@@H](CC)CC(C)C(=O)CC)[C@@H]2C1
InChIInChI=1S/C18H30O2/c1-5-13(9-12(4)16(19)6-2)18-15-8-11(3)7-14(15)10-17(18)20/h12-15,17-18,20H,3,5-10H2,1-2,4H3/t12?,13-,14-,15+,17+,18+/m0/s1
InChIKeyPLXIGXFLJJKSAE-JFJMDWJOSA-N
XLogP3.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one?
The IUPAC name of (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one (CID 57134790) is (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one.
What is the SMILES notation for (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one?
The canonical SMILES for (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one is C=C1C[C@H]2C[C@@H](O)[C@H]([C@@H](CC)CC(C)C(=O)CC)[C@@H]2C1.
What is the InChIKey of (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one?
The InChIKey is PLXIGXFLJJKSAE-JFJMDWJOSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-13(9-12(4)16(19)6-2)18-15-8-11(3)7-14(15)10-17(18)20/h12-15,17-18,20H,3,5-10H2,1-2,4H3/t12?,13-,14-,15+,17+,18+/m0/s1.
What are the key properties of (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one?
(6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one has a molecular weight of 278.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(1R,2R,3aS,6aR)-2-hydroxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]-4-methyloctan-3-one is sourced from PubChem (CID 57134790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).