(6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

C20H30O4 — CID 15818204

IUPAC(6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESC[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC/C(=C/CO)CO
InChIInChI=1S/C20H30O4/c1-14-6-10-20-13-24-18(23)16(20)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,8,14,17,21-22H,3,5-7,9-13H2,1-2H3/b15-8-/t14-,17-,19+,20-/m1/s1
InChIKeyBYASTQVSNAVAKL-VRKDWOBOSA-N
MW334.46 g/mol
LogP2.99
Rot. Bonds5

About (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one

(6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (PubChem CID 15818204) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.

Molecular Properties

Compound Name(6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
PubChem CID15818204
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESC[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC/C(=C/CO)CO
InChIInChI=1S/C20H30O4/c1-14-6-10-20-13-24-18(23)16(20)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,8,14,17,21-22H,3,5-7,9-13H2,1-2H3/b15-8-/t14-,17-,19+,20-/m1/s1
InChIKeyBYASTQVSNAVAKL-VRKDWOBOSA-N
XLogP2.99
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The IUPAC name of (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (CID 15818204) is (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.
What is the SMILES notation for (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The canonical SMILES for (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CC/C(=C/CO)CO.
What is the InChIKey of (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The InChIKey is BYASTQVSNAVAKL-VRKDWOBOSA-N. The full InChI is InChI=1S/C20H30O4/c1-14-6-10-20-13-24-18(23)16(20)4-3-5-17(20)19(14,2)9-7-15(12-22)8-11-21/h4,8,14,17,21-22H,3,5-7,9-13H2,1-2H3/b15-8-/t14-,17-,19+,20-/m1/s1.
What are the key properties of (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
(6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one has a molecular weight of 334.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7S,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is sourced from PubChem (CID 15818204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).