(11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol

C18H26O2 — CID 143768999

IUPAC(11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol
SMILESCCC1CCC[C@@H]2Cc3c(ccc(O)c3O)CC2CC1
InChIInChI=1S/C18H26O2/c1-2-12-4-3-5-13-11-16-15(10-14(13)7-6-12)8-9-17(19)18(16)20/h8-9,12-14,19-20H,2-7,10-11H2,1H3/t12?,13-,14?/m1/s1
InChIKeyJXQZIUSSQKLHTH-ROKHWSDSSA-N
MW274.40 g/mol
LogP4.42
Rot. Bonds1

About (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol

(11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol (PubChem CID 143768999) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol.

Molecular Properties

Compound Name(11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol
PubChem CID143768999
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol
SMILESCCC1CCC[C@@H]2Cc3c(ccc(O)c3O)CC2CC1
InChIInChI=1S/C18H26O2/c1-2-12-4-3-5-13-11-16-15(10-14(13)7-6-12)8-9-17(19)18(16)20/h8-9,12-14,19-20H,2-7,10-11H2,1H3/t12?,13-,14?/m1/s1
InChIKeyJXQZIUSSQKLHTH-ROKHWSDSSA-N
XLogP4.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol?
The IUPAC name of (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol (CID 143768999) is (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol.
What is the SMILES notation for (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol?
The canonical SMILES for (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol is CCC1CCC[C@@H]2Cc3c(ccc(O)c3O)CC2CC1.
What is the InChIKey of (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol?
The InChIKey is JXQZIUSSQKLHTH-ROKHWSDSSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-12-4-3-5-13-11-16-15(10-14(13)7-6-12)8-9-17(19)18(16)20/h8-9,12-14,19-20H,2-7,10-11H2,1H3/t12?,13-,14?/m1/s1.
What are the key properties of (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol?
(11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol has a molecular weight of 274.40 g/mol, XLogP of 4.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-8-ethyl-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[g]naphthalene-1,2-diol is sourced from PubChem (CID 143768999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).