(3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole

C23H27NO — CID 163190601

IUPAC(3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole
SMILESCC(C)=CCC[C@@]1(C)C=C[C@@H]2c3[nH]c4ccccc4c3C=C(C)[C@H]2O1
InChIInChI=1S/C23H27NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,18,22,24H,7,12H2,1-4H3/t18-,22-,23+/m1/s1
InChIKeySCNGJZKZHKFTAO-YSZBQJHXSA-N
MW333.48 g/mol
LogP6.13
Rot. Bonds3

About (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole

(3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole (PubChem CID 163190601) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole.

Molecular Properties

Compound Name(3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole
PubChem CID163190601
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole
SMILESCC(C)=CCC[C@@]1(C)C=C[C@@H]2c3[nH]c4ccccc4c3C=C(C)[C@H]2O1
InChIInChI=1S/C23H27NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,18,22,24H,7,12H2,1-4H3/t18-,22-,23+/m1/s1
InChIKeySCNGJZKZHKFTAO-YSZBQJHXSA-N
XLogP6.13
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole?
The IUPAC name of (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole (CID 163190601) is (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole.
What is the SMILES notation for (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole?
The canonical SMILES for (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole is CC(C)=CCC[C@@]1(C)C=C[C@@H]2c3[nH]c4ccccc4c3C=C(C)[C@H]2O1.
What is the InChIKey of (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole?
The InChIKey is SCNGJZKZHKFTAO-YSZBQJHXSA-N. The full InChI is InChI=1S/C23H27NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,18,22,24H,7,12H2,1-4H3/t18-,22-,23+/m1/s1.
What are the key properties of (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole?
(3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole has a molecular weight of 333.48 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,11bR)-3,5-dimethyl-3-(4-methylpent-3-enyl)-11,11b-dihydro-4aH-pyrano[3,2-a]carbazole is sourced from PubChem (CID 163190601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).