(3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol

C20H32O2 — CID 163186017

IUPAC(3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol
SMILESCC1=CCC2=C(C)CC[C@H]([C@H](C)CC[C@H]3OC3(C)C)[C@@H](O)[C@H]12
InChIInChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16-,17-,18-,19-/m1/s1
InChIKeyYBQDGKYVLDZIDN-NTDXCCSUSA-N
MW304.47 g/mol
LogP4.63
Rot. Bonds4

About (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol

(3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol (PubChem CID 163186017) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol.

Molecular Properties

Compound Name(3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol
PubChem CID163186017
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol
SMILESCC1=CCC2=C(C)CC[C@H]([C@H](C)CC[C@H]3OC3(C)C)[C@@H](O)[C@H]12
InChIInChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16-,17-,18-,19-/m1/s1
InChIKeyYBQDGKYVLDZIDN-NTDXCCSUSA-N
XLogP4.63
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol with MolForge

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Related Compounds

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2-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5-methylphenol
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3,6,9-trimethyl-3a,4,5,7,9a,9b-hexahydro-3H-azuleno[4,5-b]furan-2-one
CID 14355827
(3R)-5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol
CID 101088823
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
(3S,8R,9R,10S,13S,14R,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162852827
17-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 14526446
(3S,8S,9R,10S,13S,14R,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162852828
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11791030
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10646877
(3S,5R,9R,10R,13S,14S,17S)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10718070

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol?
The IUPAC name of (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol (CID 163186017) is (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol.
What is the SMILES notation for (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol?
The canonical SMILES for (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol is CC1=CCC2=C(C)CC[C@H]([C@H](C)CC[C@H]3OC3(C)C)[C@@H](O)[C@H]12.
What is the InChIKey of (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol?
The InChIKey is YBQDGKYVLDZIDN-NTDXCCSUSA-N. The full InChI is InChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16-,17-,18-,19-/m1/s1.
What are the key properties of (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol?
(3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol has a molecular weight of 304.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R)-5-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-4-ol is sourced from PubChem (CID 163186017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).