(3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol

C18H32O3 — CID 174008699

IUPAC(3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol
SMILESCC[C@]1(O)CCCC2C1C[C@@H](C)[C@](C)(O)[C@@]1(O)CCCC21
InChIInChI=1S/C18H32O3/c1-4-17(20)9-5-7-13-14-8-6-10-18(14,21)16(3,19)12(2)11-15(13)17/h12-15,19-21H,4-11H2,1-3H3/t12-,13?,14?,15?,16+,17+,18-/m1/s1
InChIKeyJWYWNLRSPWJMTJ-VUWCOSMMSA-N
MW296.45 g/mol
LogP2.87
Rot. Bonds1

About (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol

(3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol (PubChem CID 174008699) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol.

Molecular Properties

Compound Name(3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol
PubChem CID174008699
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol
SMILESCC[C@]1(O)CCCC2C1C[C@@H](C)[C@](C)(O)[C@@]1(O)CCCC21
InChIInChI=1S/C18H32O3/c1-4-17(20)9-5-7-13-14-8-6-10-18(14,21)16(3,19)12(2)11-15(13)17/h12-15,19-21H,4-11H2,1-3H3/t12-,13?,14?,15?,16+,17+,18-/m1/s1
InChIKeyJWYWNLRSPWJMTJ-VUWCOSMMSA-N
XLogP2.87
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol?
The IUPAC name of (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol (CID 174008699) is (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol.
What is the SMILES notation for (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol?
The canonical SMILES for (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol is CC[C@]1(O)CCCC2C1C[C@@H](C)[C@](C)(O)[C@@]1(O)CCCC21.
What is the InChIKey of (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol?
The InChIKey is JWYWNLRSPWJMTJ-VUWCOSMMSA-N. The full InChI is InChI=1S/C18H32O3/c1-4-17(20)9-5-7-13-14-8-6-10-18(14,21)16(3,19)12(2)11-15(13)17/h12-15,19-21H,4-11H2,1-3H3/t12-,13?,14?,15?,16+,17+,18-/m1/s1.
What are the key properties of (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol?
(3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol has a molecular weight of 296.45 g/mol, XLogP of 2.87, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7S)-7-ethyl-4,5-dimethyl-2,3,5,6,6a,8,9,10,10a,10b-decahydro-1H-benzo[h]azulene-3a,4,7-triol is sourced from PubChem (CID 174008699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).