1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol

C21H29ClO — CID 163681296

IUPAC1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol
SMILESCC(O)CC1C=CC(CC[C@H]2CC(C)C3C=CC=C[C@H]32)=C(Cl)C1
InChIInChI=1S/C21H29ClO/c1-14-11-18(20-6-4-3-5-19(14)20)10-9-17-8-7-16(12-15(2)23)13-21(17)22/h3-8,14-16,18-20,23H,9-13H2,1-2H3/t14?,15?,16?,18-,19?,20-/m0/s1
InChIKeyJLAXXDCIAKZEIV-CMHIOTTGSA-N
MW332.92 g/mol
LogP5.62
Rot. Bonds5

About 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol

1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol (PubChem CID 163681296) has the molecular formula C21H29ClO and a molecular weight of 332.92 g/mol. Its IUPAC name is 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol
PubChem CID163681296
Molecular FormulaC21H29ClO
Molecular Weight332.92 g/mol
Exact Mass332.19
IUPAC Name1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol
SMILESCC(O)CC1C=CC(CC[C@H]2CC(C)C3C=CC=C[C@H]32)=C(Cl)C1
InChIInChI=1S/C21H29ClO/c1-14-11-18(20-6-4-3-5-19(14)20)10-9-17-8-7-16(12-15(2)23)13-21(17)22/h3-8,14-16,18-20,23H,9-13H2,1-2H3/t14?,15?,16?,18-,19?,20-/m0/s1
InChIKeyJLAXXDCIAKZEIV-CMHIOTTGSA-N
XLogP5.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.92
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol (CID 163681296) is 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol is CC(O)CC1C=CC(CC[C@H]2CC(C)C3C=CC=C[C@H]32)=C(Cl)C1.
What is the InChIKey of 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol?
The InChIKey is JLAXXDCIAKZEIV-CMHIOTTGSA-N. The full InChI is InChI=1S/C21H29ClO/c1-14-11-18(20-6-4-3-5-19(14)20)10-9-17-8-7-16(12-15(2)23)13-21(17)22/h3-8,14-16,18-20,23H,9-13H2,1-2H3/t14?,15?,16?,18-,19?,20-/m0/s1.
What are the key properties of 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol?
1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol has a molecular weight of 332.92 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1S,7aR)-3-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]ethyl]-5-chlorocyclohexa-2,4-dien-1-yl]propan-2-ol is sourced from PubChem (CID 163681296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).