(E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one

C19H30O3 — CID 162668073

IUPAC(E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/C(C)=O
InChIInChI=1S/C19H30O3/c1-13-8-9-16-18(3,15(13)7-5-6-14(2)21)11-10-17(22)19(16,4)12-20/h5-6,15-17,20,22H,1,7-12H2,2-4H3/b6-5+/t15-,16+,17-,18+,19+/m1/s1
InChIKeySCARUZAAOKRPJG-UMAWGDKSSA-N
MW306.45 g/mol
LogP3.26
Rot. Bonds4

About (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one

(E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one (PubChem CID 162668073) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one
PubChem CID162668073
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/C(C)=O
InChIInChI=1S/C19H30O3/c1-13-8-9-16-18(3,15(13)7-5-6-14(2)21)11-10-17(22)19(16,4)12-20/h5-6,15-17,20,22H,1,7-12H2,2-4H3/b6-5+/t15-,16+,17-,18+,19+/m1/s1
InChIKeySCARUZAAOKRPJG-UMAWGDKSSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one with MolForge

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Related Compounds

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CID 11892087
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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one (CID 162668073) is (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C/C(C)=O.
What is the InChIKey of (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one?
The InChIKey is SCARUZAAOKRPJG-UMAWGDKSSA-N. The full InChI is InChI=1S/C19H30O3/c1-13-8-9-16-18(3,15(13)7-5-6-14(2)21)11-10-17(22)19(16,4)12-20/h5-6,15-17,20,22H,1,7-12H2,2-4H3/b6-5+/t15-,16+,17-,18+,19+/m1/s1.
What are the key properties of (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one?
(E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one has a molecular weight of 306.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]pent-3-en-2-one is sourced from PubChem (CID 162668073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).