(2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol

C21H30O — CID 102112844

IUPAC(2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol
SMILESCC1=C(c2ccccc2)C[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1
InChIInChI=1S/C21H30O/c1-15-10-11-18-20(2,3)19(22)12-13-21(18,4)14-17(15)16-8-6-5-7-9-16/h5-9,18-19,22H,10-14H2,1-4H3/t18-,19-,21+/m0/s1
InChIKeyMGVCTVRUWAHFTM-IRFCIJBXSA-N
MW298.47 g/mol
LogP5.45
Rot. Bonds1

About (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol

(2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol (PubChem CID 102112844) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name(2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol
PubChem CID102112844
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol
SMILESCC1=C(c2ccccc2)C[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1
InChIInChI=1S/C21H30O/c1-15-10-11-18-20(2,3)19(22)12-13-21(18,4)14-17(15)16-8-6-5-7-9-16/h5-9,18-19,22H,10-14H2,1-4H3/t18-,19-,21+/m0/s1
InChIKeyMGVCTVRUWAHFTM-IRFCIJBXSA-N
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol?
The IUPAC name of (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol (CID 102112844) is (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol.
What is the SMILES notation for (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol?
The canonical SMILES for (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol is CC1=C(c2ccccc2)C[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1.
What is the InChIKey of (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol?
The InChIKey is MGVCTVRUWAHFTM-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H30O/c1-15-10-11-18-20(2,3)19(22)12-13-21(18,4)14-17(15)16-8-6-5-7-9-16/h5-9,18-19,22H,10-14H2,1-4H3/t18-,19-,21+/m0/s1.
What are the key properties of (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol?
(2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol has a molecular weight of 298.47 g/mol, XLogP of 5.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,9aR)-1,1,4a,7-tetramethyl-6-phenyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-2-ol is sourced from PubChem (CID 102112844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).