3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol

C28H46O5 — CID 71188845

IUPAC3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol
SMILESCCCCCCC(C)(C)C1=CC2OC(C)(C)[C@H]3CC=C(COCC(O)CO)C[C@@H]3C2C(O)=C1
InChIInChI=1S/C28H46O5/c1-6-7-8-9-12-27(2,3)20-14-24(31)26-22-13-19(17-32-18-21(30)16-29)10-11-23(22)28(4,5)33-25(26)15-20/h10,14-15,21-23,25-26,29-31H,6-9,11-13,16-18H2,1-5H3/t21?,22-,23-,25?,26?/m0/s1
InChIKeyWGQLYZNJALRHFD-JISPGYBFSA-N
MW462.67 g/mol
LogP5.48
Rot. Bonds11

About 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol

3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol (PubChem CID 71188845) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol
PubChem CID71188845
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol
SMILESCCCCCCC(C)(C)C1=CC2OC(C)(C)[C@H]3CC=C(COCC(O)CO)C[C@@H]3C2C(O)=C1
InChIInChI=1S/C28H46O5/c1-6-7-8-9-12-27(2,3)20-14-24(31)26-22-13-19(17-32-18-21(30)16-29)10-11-23(22)28(4,5)33-25(26)15-20/h10,14-15,21-23,25-26,29-31H,6-9,11-13,16-18H2,1-5H3/t21?,22-,23-,25?,26?/m0/s1
InChIKeyWGQLYZNJALRHFD-JISPGYBFSA-N
XLogP5.48
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol?
The IUPAC name of 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol (CID 71188845) is 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol.
What is the SMILES notation for 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol?
The canonical SMILES for 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol is CCCCCCC(C)(C)C1=CC2OC(C)(C)[C@H]3CC=C(COCC(O)CO)C[C@@H]3C2C(O)=C1.
What is the InChIKey of 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol?
The InChIKey is WGQLYZNJALRHFD-JISPGYBFSA-N. The full InChI is InChI=1S/C28H46O5/c1-6-7-8-9-12-27(2,3)20-14-24(31)26-22-13-19(17-32-18-21(30)16-29)10-11-23(22)28(4,5)33-25(26)15-20/h10,14-15,21-23,25-26,29-31H,6-9,11-13,16-18H2,1-5H3/t21?,22-,23-,25?,26?/m0/s1.
What are the key properties of 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol?
3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol has a molecular weight of 462.67 g/mol, XLogP of 5.48, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol is sourced from PubChem (CID 71188845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).