(3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one

C22H28O4 — CID 56595469

IUPAC(3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
SMILESC=C1CC[C@H]2C(C)(C)CC[C@@H](O)[C@@]23C(=O)O[C@H](OCc2ccccc2)[C@@H]13
InChIInChI=1S/C22H28O4/c1-14-9-10-16-21(2,3)12-11-17(23)22(16)18(14)19(26-20(22)24)25-13-15-7-5-4-6-8-15/h4-8,16-19,23H,1,9-13H2,2-3H3/t16-,17+,18+,19-,22-/m0/s1
InChIKeyLETOBZDRLOYGKR-TZDBLYRBSA-N
MW356.46 g/mol
LogP3.84
Rot. Bonds3

About (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one

(3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one (PubChem CID 56595469) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
PubChem CID56595469
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one
SMILESC=C1CC[C@H]2C(C)(C)CC[C@@H](O)[C@@]23C(=O)O[C@H](OCc2ccccc2)[C@@H]13
InChIInChI=1S/C22H28O4/c1-14-9-10-16-21(2,3)12-11-17(23)22(16)18(14)19(26-20(22)24)25-13-15-7-5-4-6-8-15/h4-8,16-19,23H,1,9-13H2,2-3H3/t16-,17+,18+,19-,22-/m0/s1
InChIKeyLETOBZDRLOYGKR-TZDBLYRBSA-N
XLogP3.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
The IUPAC name of (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one (CID 56595469) is (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one.
What is the SMILES notation for (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
The canonical SMILES for (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one is C=C1CC[C@H]2C(C)(C)CC[C@@H](O)[C@@]23C(=O)O[C@H](OCc2ccccc2)[C@@H]13.
What is the InChIKey of (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
The InChIKey is LETOBZDRLOYGKR-TZDBLYRBSA-N. The full InChI is InChI=1S/C22H28O4/c1-14-9-10-16-21(2,3)12-11-17(23)22(16)18(14)19(26-20(22)24)25-13-15-7-5-4-6-8-15/h4-8,16-19,23H,1,9-13H2,2-3H3/t16-,17+,18+,19-,22-/m0/s1.
What are the key properties of (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one?
(3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one has a molecular weight of 356.46 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS,10R,10aR)-10-hydroxy-7,7-dimethyl-4-methylidene-3-phenylmethoxy-3,3a,5,6,6a,8,9,10-octahydrobenzo[h][2]benzofuran-1-one is sourced from PubChem (CID 56595469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).