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

C23H33NO3 — CID 46232433

IUPACmethyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate
SMILESCCCCCc1cc(NC(=O)OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C23H33NO3/c1-6-7-8-9-16-13-19(24-22(25)26-5)21-17-12-15(2)10-11-18(17)23(3,4)27-20(21)14-16/h12-14,17-18H,6-11H2,1-5H3,(H,24,25)/t17-,18-/m1/s1
InChIKeySAKDMMKLUSBZCX-QZTJIDSGSA-N
MW371.52 g/mol
LogP6.21
Rot. Bonds5

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

methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate (PubChem CID 46232433) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate
PubChem CID46232433
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Namemethyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate
SMILESCCCCCc1cc(NC(=O)OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIInChI=1S/C23H33NO3/c1-6-7-8-9-16-13-19(24-22(25)26-5)21-17-12-15(2)10-11-18(17)23(3,4)27-20(21)14-16/h12-14,17-18H,6-11H2,1-5H3,(H,24,25)/t17-,18-/m1/s1
InChIKeySAKDMMKLUSBZCX-QZTJIDSGSA-N
XLogP6.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate?
The IUPAC name of methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate (CID 46232433) is methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate.
What is the SMILES notation for methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate?
The canonical SMILES for methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate is CCCCCc1cc(NC(=O)OC)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21.
What is the InChIKey of methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate?
The InChIKey is SAKDMMKLUSBZCX-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H33NO3/c1-6-7-8-9-16-13-19(24-22(25)26-5)21-17-12-15(2)10-11-18(17)23(3,4)27-20(21)14-16/h12-14,17-18H,6-11H2,1-5H3,(H,24,25)/t17-,18-/m1/s1.
What are the key properties of methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate?
methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate has a molecular weight of 371.52 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]carbamate is sourced from PubChem (CID 46232433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).