(10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol

C20H30O3 — CID 71167145

IUPAC(10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol
SMILESCC(C)(C)C1=CC2OC(C)(C)C3CC=C(CO)CC3[C@@H]2C(O)=C1
InChIInChI=1S/C20H30O3/c1-19(2,3)13-9-16(22)18-14-8-12(11-21)6-7-15(14)20(4,5)23-17(18)10-13/h6,9-10,14-15,17-18,21-22H,7-8,11H2,1-5H3/t14?,15?,17?,18-/m1/s1
InChIKeyNFNOQEGXOVZRNW-MERWBDOTSA-N
MW318.46 g/mol
LogP4.15
Rot. Bonds1

About (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol

(10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol (PubChem CID 71167145) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol
PubChem CID71167145
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol
SMILESCC(C)(C)C1=CC2OC(C)(C)C3CC=C(CO)CC3[C@@H]2C(O)=C1
InChIInChI=1S/C20H30O3/c1-19(2,3)13-9-16(22)18-14-8-12(11-21)6-7-15(14)20(4,5)23-17(18)10-13/h6,9-10,14-15,17-18,21-22H,7-8,11H2,1-5H3/t14?,15?,17?,18-/m1/s1
InChIKeyNFNOQEGXOVZRNW-MERWBDOTSA-N
XLogP4.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol (CID 71167145) is (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol is CC(C)(C)C1=CC2OC(C)(C)C3CC=C(CO)CC3[C@@H]2C(O)=C1.
What is the InChIKey of (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is NFNOQEGXOVZRNW-MERWBDOTSA-N. The full InChI is InChI=1S/C20H30O3/c1-19(2,3)13-9-16(22)18-14-8-12(11-21)6-7-15(14)20(4,5)23-17(18)10-13/h6,9-10,14-15,17-18,21-22H,7-8,11H2,1-5H3/t14?,15?,17?,18-/m1/s1.
What are the key properties of (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol?
(10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 318.46 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-3-tert-butyl-9-(hydroxymethyl)-6,6-dimethyl-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 71167145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).