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

C20H30O5 — CID 24978616

IUPAC(6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESC[C@]1(CC/C(=C/CO)CO)[C@H](CO)CC[C@@]23COC(=O)C2=CCC[C@@H]31
InChIInChI=1S/C20H30O5/c1-19(8-5-14(11-22)7-10-21)15(12-23)6-9-20-13-25-18(24)16(20)3-2-4-17(19)20/h3,7,15,17,21-23H,2,4-6,8-13H2,1H3/b14-7-/t15-,17+,19-,20+/m0/s1
InChIKeyURVFXLGNJAMGFU-HSTHLEMDSA-N
MW350.46 g/mol
LogP1.97
Rot. Bonds6

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

(6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (PubChem CID 24978616) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.

Molecular Properties

Compound Name(6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
PubChem CID24978616
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
SMILESC[C@]1(CC/C(=C/CO)CO)[C@H](CO)CC[C@@]23COC(=O)C2=CCC[C@@H]31
InChIInChI=1S/C20H30O5/c1-19(8-5-14(11-22)7-10-21)15(12-23)6-9-20-13-25-18(24)16(20)3-2-4-17(19)20/h3,7,15,17,21-23H,2,4-6,8-13H2,1H3/b14-7-/t15-,17+,19-,20+/m0/s1
InChIKeyURVFXLGNJAMGFU-HSTHLEMDSA-N
XLogP1.97
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-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,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The IUPAC name of (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one (CID 24978616) is (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one.
What is the SMILES notation for (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The canonical SMILES for (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is C[C@]1(CC/C(=C/CO)CO)[C@H](CO)CC[C@@]23COC(=O)C2=CCC[C@@H]31.
What is the InChIKey of (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
The InChIKey is URVFXLGNJAMGFU-HSTHLEMDSA-N. The full InChI is InChI=1S/C20H30O5/c1-19(8-5-14(11-22)7-10-21)15(12-23)6-9-20-13-25-18(24)16(20)3-2-4-17(19)20/h3,7,15,17,21-23H,2,4-6,8-13H2,1H3/b14-7-/t15-,17+,19-,20+/m0/s1.
What are the key properties of (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one?
(6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one has a molecular weight of 350.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,8R,10aS)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-8-(hydroxymethyl)-7-methyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one is sourced from PubChem (CID 24978616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).