1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol

C16H24O4 — CID 62934715

IUPAC1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCOc1cc2c(c(OC)c1OC)CCC(C)(C)CC2O
InChIInChI=1S/C16H24O4/c1-16(2)7-6-10-11(12(17)9-16)8-13(18-3)15(20-5)14(10)19-4/h8,12,17H,6-7,9H2,1-5H3
InChIKeyOSOCQJNTRVBHIE-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.11
Rot. Bonds3

About 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol

1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol (PubChem CID 62934715) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol.

Molecular Properties

Compound Name1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
PubChem CID62934715
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol
SMILESCOc1cc2c(c(OC)c1OC)CCC(C)(C)CC2O
InChIInChI=1S/C16H24O4/c1-16(2)7-6-10-11(12(17)9-16)8-13(18-3)15(20-5)14(10)19-4/h8,12,17H,6-7,9H2,1-5H3
InChIKeyOSOCQJNTRVBHIE-UHFFFAOYSA-N
XLogP3.11
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol?
The IUPAC name of 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol (CID 62934715) is 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol.
What is the SMILES notation for 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol?
The canonical SMILES for 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol is COc1cc2c(c(OC)c1OC)CCC(C)(C)CC2O.
What is the InChIKey of 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol?
The InChIKey is OSOCQJNTRVBHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16(2)7-6-10-11(12(17)9-16)8-13(18-3)15(20-5)14(10)19-4/h8,12,17H,6-7,9H2,1-5H3.
What are the key properties of 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol?
1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol has a molecular weight of 280.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-ol is sourced from PubChem (CID 62934715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).