(3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one

C20H34O4 — CID 162874037

IUPAC(3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one
SMILESC/C(=C\CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(CO)[C@H]2CC(=O)[C@]1(C)O
InChIInChI=1S/C20H34O4/c1-14(8-11-21)6-7-15-19(3)10-5-9-18(2,13-22)16(19)12-17(23)20(15,4)24/h8,15-16,21-22,24H,5-7,9-13H2,1-4H3/b14-8+/t15-,16-,18-,19-,20-/m1/s1
InChIKeyWZVREYXKNGNMNA-PXHHUUQESA-N
MW338.49 g/mol
LogP2.85
Rot. Bonds5

About (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one

(3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one (PubChem CID 162874037) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID162874037
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one
SMILESC/C(=C\CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(CO)[C@H]2CC(=O)[C@]1(C)O
InChIInChI=1S/C20H34O4/c1-14(8-11-21)6-7-15-19(3)10-5-9-18(2,13-22)16(19)12-17(23)20(15,4)24/h8,15-16,21-22,24H,5-7,9-13H2,1-4H3/b14-8+/t15-,16-,18-,19-,20-/m1/s1
InChIKeyWZVREYXKNGNMNA-PXHHUUQESA-N
XLogP2.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one?
The IUPAC name of (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one (CID 162874037) is (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one is C/C(=C\CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(CO)[C@H]2CC(=O)[C@]1(C)O.
What is the InChIKey of (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one?
The InChIKey is WZVREYXKNGNMNA-PXHHUUQESA-N. The full InChI is InChI=1S/C20H34O4/c1-14(8-11-21)6-7-15-19(3)10-5-9-18(2,13-22)16(19)12-17(23)20(15,4)24/h8,15-16,21-22,24H,5-7,9-13H2,1-4H3/b14-8+/t15-,16-,18-,19-,20-/m1/s1.
What are the key properties of (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one?
(3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one has a molecular weight of 338.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aS,8S,8aS)-3-hydroxy-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 162874037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).