(4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

C20H28O4 — CID 11450401

IUPAC(4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2[C@H](O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO)[C@H]1CC3
InChIInChI=1S/C20H28O4/c1-11-16-14(24-18(11)23)9-13-12(17(16)22)5-6-15-19(2,10-21)7-4-8-20(13,15)3/h14-15,17,21-22H,4-10H2,1-3H3/t14-,15-,17-,19+,20+/m1/s1
InChIKeyYTFCPUQQLYHDRF-CTZQRVGRSA-N
MW332.44 g/mol
LogP2.89
Rot. Bonds1

About (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one

(4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one (PubChem CID 11450401) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
PubChem CID11450401
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
SMILESCC1=C2[C@H](O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO)[C@H]1CC3
InChIInChI=1S/C20H28O4/c1-11-16-14(24-18(11)23)9-13-12(17(16)22)5-6-15-19(2,10-21)7-4-8-20(13,15)3/h14-15,17,21-22H,4-10H2,1-3H3/t14-,15-,17-,19+,20+/m1/s1
InChIKeyYTFCPUQQLYHDRF-CTZQRVGRSA-N
XLogP2.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The IUPAC name of (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one (CID 11450401) is (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one.
What is the SMILES notation for (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The canonical SMILES for (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one is CC1=C2[C@H](O)C3=C(C[C@H]2OC1=O)[C@]1(C)CCC[C@@](C)(CO)[C@H]1CC3.
What is the InChIKey of (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
The InChIKey is YTFCPUQQLYHDRF-CTZQRVGRSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-16-14(24-18(11)23)9-13-12(17(16)22)5-6-15-19(2,10-21)7-4-8-20(13,15)3/h14-15,17,21-22H,4-10H2,1-3H3/t14-,15-,17-,19+,20+/m1/s1.
What are the key properties of (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one?
(4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one has a molecular weight of 332.44 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one is sourced from PubChem (CID 11450401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).