(1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

C20H34O4 — CID 163067898

IUPAC(1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)C(=O)[C@H]2C)[C@@]1(C)CC/C(=C/CO)CO
InChIInChI=1S/C20H34O4/c1-13-5-8-20(4)14(2)18(24)16(23)11-17(20)19(13,3)9-6-15(12-22)7-10-21/h7,13-14,16-17,21-23H,5-6,8-12H2,1-4H3/b15-7-/t13-,14-,16-,17-,19+,20-/m1/s1
InChIKeyHPEWMDSJFJEDHK-DFXVVPPVSA-N
MW338.49 g/mol
LogP2.71
Rot. Bonds5

About (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one

(1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 163067898) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID163067898
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)C(=O)[C@H]2C)[C@@]1(C)CC/C(=C/CO)CO
InChIInChI=1S/C20H34O4/c1-13-5-8-20(4)14(2)18(24)16(23)11-17(20)19(13,3)9-6-15(12-22)7-10-21/h7,13-14,16-17,21-23H,5-6,8-12H2,1-4H3/b15-7-/t13-,14-,16-,17-,19+,20-/m1/s1
InChIKeyHPEWMDSJFJEDHK-DFXVVPPVSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one (CID 163067898) is (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is C[C@@H]1CC[C@@]2(C)[C@H](C[C@@H](O)C(=O)[C@H]2C)[C@@]1(C)CC/C(=C/CO)CO.
What is the InChIKey of (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is HPEWMDSJFJEDHK-DFXVVPPVSA-N. The full InChI is InChI=1S/C20H34O4/c1-13-5-8-20(4)14(2)18(24)16(23)11-17(20)19(13,3)9-6-15(12-22)7-10-21/h7,13-14,16-17,21-23H,5-6,8-12H2,1-4H3/b15-7-/t13-,14-,16-,17-,19+,20-/m1/s1.
What are the key properties of (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one?
(1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 338.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4aR,5S,6R,8aS)-3-hydroxy-5-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 163067898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).