(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol

C23H36O2 — CID 177144158

IUPAC(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(C(O)C(C)C)C[C@H](O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C23H36O2/c1-14(2)17-9-10-22(5)11-12-23(6)18(20(17)22)8-7-16(13-19(23)24)21(25)15(3)4/h7-8,14-15,19,21,24-25H,9-13H2,1-6H3/t19-,21?,22+,23+/m0/s1
InChIKeyDRXACTNGHRVSEP-AOWFSAADSA-N
MW344.54 g/mol
LogP5.17
Rot. Bonds3

About (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol

(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol (PubChem CID 177144158) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol.

Molecular Properties

Compound Name(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol
PubChem CID177144158
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol
SMILESCC(C)C1=C2C3=CC=C(C(O)C(C)C)C[C@H](O)[C@]3(C)CC[C@@]2(C)CC1
InChIInChI=1S/C23H36O2/c1-14(2)17-9-10-22(5)11-12-23(6)18(20(17)22)8-7-16(13-19(23)24)21(25)15(3)4/h7-8,14-15,19,21,24-25H,9-13H2,1-6H3/t19-,21?,22+,23+/m0/s1
InChIKeyDRXACTNGHRVSEP-AOWFSAADSA-N
XLogP5.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol?
The IUPAC name of (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol (CID 177144158) is (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol.
What is the SMILES notation for (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol?
The canonical SMILES for (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol is CC(C)C1=C2C3=CC=C(C(O)C(C)C)C[C@H](O)[C@]3(C)CC[C@@]2(C)CC1.
What is the InChIKey of (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol?
The InChIKey is DRXACTNGHRVSEP-AOWFSAADSA-N. The full InChI is InChI=1S/C23H36O2/c1-14(2)17-9-10-22(5)11-12-23(6)18(20(17)22)8-7-16(13-19(23)24)21(25)15(3)4/h7-8,14-15,19,21,24-25H,9-13H2,1-6H3/t19-,21?,22+,23+/m0/s1.
What are the key properties of (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol?
(3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol has a molecular weight of 344.54 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6S)-8-(1-hydroxy-2-methylpropyl)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-ol is sourced from PubChem (CID 177144158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).