1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol

C16H28O3 — CID 122546349

IUPAC1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol
SMILESCOC1CCCC2CC3CCCC(OC)C3C(O)C21
InChIInChI=1S/C16H28O3/c1-18-12-7-3-5-10-9-11-6-4-8-13(19-2)15(11)16(17)14(10)12/h10-17H,3-9H2,1-2H3
InChIKeyJQSPTRHQWKNAHM-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.61
Rot. Bonds2

About 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol

1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol (PubChem CID 122546349) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol.

Molecular Properties

Compound Name1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol
PubChem CID122546349
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol
SMILESCOC1CCCC2CC3CCCC(OC)C3C(O)C21
InChIInChI=1S/C16H28O3/c1-18-12-7-3-5-10-9-11-6-4-8-13(19-2)15(11)16(17)14(10)12/h10-17H,3-9H2,1-2H3
InChIKeyJQSPTRHQWKNAHM-UHFFFAOYSA-N
XLogP2.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol?
The IUPAC name of 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol (CID 122546349) is 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol.
What is the SMILES notation for 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol?
The canonical SMILES for 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol is COC1CCCC2CC3CCCC(OC)C3C(O)C21.
What is the InChIKey of 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol?
The InChIKey is JQSPTRHQWKNAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-18-12-7-3-5-10-9-11-6-4-8-13(19-2)15(11)16(17)14(10)12/h10-17H,3-9H2,1-2H3.
What are the key properties of 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol?
1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol has a molecular weight of 268.40 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-ol is sourced from PubChem (CID 122546349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).