(4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol

C15H26O2 — CID 101437097

IUPAC(4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol
SMILESCC1(C)CCCC2=CC[C@](C)(O)[C@H](O)C[C@]21C
InChIInChI=1S/C15H26O2/c1-13(2)8-5-6-11-7-9-15(4,17)12(16)10-14(11,13)3/h7,12,16-17H,5-6,8-10H2,1-4H3/t12-,14-,15+/m1/s1
InChIKeyCNBXXCQPWFOWPO-YUELXQCFSA-N
MW238.37 g/mol
LogP3.03
Rot. Bonds

About (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol

(4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol (PubChem CID 101437097) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol.

Molecular Properties

Compound Name(4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol
PubChem CID101437097
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol
SMILESCC1(C)CCCC2=CC[C@](C)(O)[C@H](O)C[C@]21C
InChIInChI=1S/C15H26O2/c1-13(2)8-5-6-11-7-9-15(4,17)12(16)10-14(11,13)3/h7,12,16-17H,5-6,8-10H2,1-4H3/t12-,14-,15+/m1/s1
InChIKeyCNBXXCQPWFOWPO-YUELXQCFSA-N
XLogP3.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol?
The IUPAC name of (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol (CID 101437097) is (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol.
What is the SMILES notation for (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol?
The canonical SMILES for (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol is CC1(C)CCCC2=CC[C@](C)(O)[C@H](O)C[C@]21C.
What is the InChIKey of (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol?
The InChIKey is CNBXXCQPWFOWPO-YUELXQCFSA-N. The full InChI is InChI=1S/C15H26O2/c1-13(2)8-5-6-11-7-9-15(4,17)12(16)10-14(11,13)3/h7,12,16-17H,5-6,8-10H2,1-4H3/t12-,14-,15+/m1/s1.
What are the key properties of (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol?
(4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol has a molecular weight of 238.37 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7S)-4,4,4a,7-tetramethyl-1,2,3,5,6,8-hexahydrobenzo[7]annulene-6,7-diol is sourced from PubChem (CID 101437097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).