[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate

C27H40O4 — CID 10670215

IUPAC[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
SMILESCCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIInChI=1S/C27H40O4/c1-7-8-9-10-13-26(3,4)20-15-23(30-18(2)29)25-21-14-19(17-28)11-12-22(21)27(5,6)31-24(25)16-20/h11,15-16,21-22,28H,7-10,12-14,17H2,1-6H3/t21-,22-/m0/s1
InChIKeyKLPAIRVKVXJIJX-VXKWHMMOSA-N
MW428.61 g/mol
LogP6.44
Rot. Bonds8

About [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate

[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate (PubChem CID 10670215) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate.

Molecular Properties

Compound Name[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
PubChem CID10670215
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
SMILESCCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
InChIInChI=1S/C27H40O4/c1-7-8-9-10-13-26(3,4)20-15-23(30-18(2)29)25-21-14-19(17-28)11-12-22(21)27(5,6)31-24(25)16-20/h11,15-16,21-22,28H,7-10,12-14,17H2,1-6H3/t21-,22-/m0/s1
InChIKeyKLPAIRVKVXJIJX-VXKWHMMOSA-N
XLogP6.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 151625140
(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-olate
CID 145498047
[6,6-dimethyl-9-(2-methyloctan-2-yl)-2-oxo-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-11-yl] acetate
CID 123445646
[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane
CID 156733801
N-[[(6aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl]acetamide
CID 59086230
1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 85285312
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2-aminoacetate
CID 15433415
[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methyl 2,2,2-trifluoroacetate
CID 10576770
[(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] 6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 71472398
[5-[(6aR,10aR)-1-hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-5-methylhexyl] nitrate
CID 118620350
4-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]methoxy]-4-oxobutanoic acid
CID 100998772
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089

Frequently Asked Questions

What is the IUPAC name of [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?
The IUPAC name of [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate (CID 10670215) is [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate.
What is the SMILES notation for [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?
The canonical SMILES for [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate is CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21.
What is the InChIKey of [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?
The InChIKey is KLPAIRVKVXJIJX-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H40O4/c1-7-8-9-10-13-26(3,4)20-15-23(30-18(2)29)25-21-14-19(17-28)11-12-22(21)27(5,6)31-24(25)16-20/h11,15-16,21-22,28H,7-10,12-14,17H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate has a molecular weight of 428.61 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate is sourced from PubChem (CID 10670215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).