[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate

C33H53NO3 — CID 76965071

IUPAC[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate
SMILESCCCCCCC[C@H](C)c1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1
InChIInChI=1S/C33H53NO3/c1-8-11-12-13-14-16-25(5)26-22-29(36-31(35)17-15-20-34(9-2)10-3)32-27-21-24(4)18-19-28(27)33(6,7)37-30(32)23-26/h22-25H,8-21H2,1-7H3/t24-,25+/m1/s1
InChIKeyUDQAWRWPAGUCRX-RPBOFIJWSA-N
MW511.79 g/mol
LogP8.92
Rot. Bonds14

About [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate

[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate (PubChem CID 76965071) has the molecular formula C33H53NO3 and a molecular weight of 511.79 g/mol. Its IUPAC name is [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate.

Molecular Properties

Compound Name[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate
PubChem CID76965071
Molecular FormulaC33H53NO3
Molecular Weight511.79 g/mol
Exact Mass511.40
IUPAC Name[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate
SMILESCCCCCCC[C@H](C)c1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1
InChIInChI=1S/C33H53NO3/c1-8-11-12-13-14-16-25(5)26-22-29(36-31(35)17-15-20-34(9-2)10-3)32-27-21-24(4)18-19-28(27)33(6,7)37-30(32)23-26/h22-25H,8-21H2,1-7H3/t24-,25+/m1/s1
InChIKeyUDQAWRWPAGUCRX-RPBOFIJWSA-N
XLogP8.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.79
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate?
The IUPAC name of [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate (CID 76965071) is [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate.
What is the SMILES notation for [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate?
The canonical SMILES for [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate is CCCCCCC[C@H](C)c1cc(OC(=O)CCCN(CC)CC)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1.
What is the InChIKey of [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate?
The InChIKey is UDQAWRWPAGUCRX-RPBOFIJWSA-N. The full InChI is InChI=1S/C33H53NO3/c1-8-11-12-13-14-16-25(5)26-22-29(36-31(35)17-15-20-34(9-2)10-3)32-27-21-24(4)18-19-28(27)33(6,7)37-30(32)23-26/h22-25H,8-21H2,1-7H3/t24-,25+/m1/s1.
What are the key properties of [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate?
[(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate has a molecular weight of 511.79 g/mol, XLogP of 8.92, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R)-6,6,9-trimethyl-3-[(2S)-nonan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(diethylamino)butanoate is sourced from PubChem (CID 76965071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).