[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate

C27H40O4 — CID 89177707

IUPAC[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate
SMILESCCCCCOC(=O)Oc1cc(CCCCC)cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C27H40O4/c1-6-8-10-12-20-17-23(30-26(28)29-15-11-9-7-2)25-21-16-19(3)13-14-22(21)27(4,5)31-24(25)18-20/h16-18,21-22H,6-15H2,1-5H3/t21-,22-/m1/s1
InChIKeyUHYSDVSINJKMEL-FGZHOGPDSA-N
MW428.61 g/mol
LogP7.74
Rot. Bonds9

About [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate

[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate (PubChem CID 89177707) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate.

Molecular Properties

Compound Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate
PubChem CID89177707
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate
SMILESCCCCCOC(=O)Oc1cc(CCCCC)cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C27H40O4/c1-6-8-10-12-20-17-23(30-26(28)29-15-11-9-7-2)25-21-16-19(3)13-14-22(21)27(4,5)31-24(25)18-20/h16-18,21-22H,6-15H2,1-5H3/t21-,22-/m1/s1
InChIKeyUHYSDVSINJKMEL-FGZHOGPDSA-N
XLogP7.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.74
H-Bond Donors ≤ 50
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': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate?
The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate (CID 89177707) is [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate.
What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate?
The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate is CCCCCOC(=O)Oc1cc(CCCCC)cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.
What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate?
The InChIKey is UHYSDVSINJKMEL-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H40O4/c1-6-8-10-12-20-17-23(30-26(28)29-15-11-9-7-2)25-21-16-19(3)13-14-22(21)27(4,5)31-24(25)18-20/h16-18,21-22H,6-15H2,1-5H3/t21-,22-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate?
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate has a molecular weight of 428.61 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] pentyl carbonate is sourced from PubChem (CID 89177707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).