(2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol

C18H30O3 — CID 122405987

IUPAC(2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol
SMILESCC1(C)OC1CC[C@H](CO)[C@H]1CC[C@H]2C3OC3CC[C@]12C
InChIInChI=1S/C18H30O3/c1-17(2)15(21-17)7-4-11(10-19)12-5-6-13-16-14(20-16)8-9-18(12,13)3/h11-16,19H,4-10H2,1-3H3/t11-,12-,13+,14?,15?,16?,18-/m1/s1
InChIKeyBJBDMJGJNNJDBH-MYDPPOEKSA-N
MW294.43 g/mol
LogP3.15
Rot. Bonds5

About (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol

(2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol (PubChem CID 122405987) has the molecular formula C18H30O3 and a molecular weight of 294.43 g/mol. Its IUPAC name is (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol
PubChem CID122405987
Molecular FormulaC18H30O3
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name(2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol
SMILESCC1(C)OC1CC[C@H](CO)[C@H]1CC[C@H]2C3OC3CC[C@]12C
InChIInChI=1S/C18H30O3/c1-17(2)15(21-17)7-4-11(10-19)12-5-6-13-16-14(20-16)8-9-18(12,13)3/h11-16,19H,4-10H2,1-3H3/t11-,12-,13+,14?,15?,16?,18-/m1/s1
InChIKeyBJBDMJGJNNJDBH-MYDPPOEKSA-N
XLogP3.15
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol with MolForge

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Related Compounds

(1S,2R,4S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 87182145
(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 42631681
7a-methyl-1-[4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 22983275
(3S,5R,8R,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162930597
(1aS,3aR,4R,6aR,6bR)-3a-methyl-4-[(2S)-1-phenylmethoxypropan-2-yl]-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxirene
CID 135011125
(1S,10R,11S,14R,15R,18S)-15-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one;(1S,10R,11S,14R,15R,18S)-15-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-7-one
CID 158458869
2-[2-(3,3-dimethyloxiran-2-yl)ethyl]butane-1,4-diol
CID 135084125
(1S,15S)-18-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-2,19-dimethylpentacyclo[12.7.0.02,7.08,13.015,19]henicos-6-en-5-one
CID 143166242
(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 161422557
15-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 14524553
[(3S,8S,9S,10R,13R,14S)-17-[(2R)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 170075266
(3R)-5-(3,3-dimethyloxiran-2-yl)-3-methylpentan-1-ol
CID 101088823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol?
The IUPAC name of (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol (CID 122405987) is (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol.
What is the SMILES notation for (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol?
The canonical SMILES for (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol is CC1(C)OC1CC[C@H](CO)[C@H]1CC[C@H]2C3OC3CC[C@]12C.
What is the InChIKey of (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol?
The InChIKey is BJBDMJGJNNJDBH-MYDPPOEKSA-N. The full InChI is InChI=1S/C18H30O3/c1-17(2)15(21-17)7-4-11(10-19)12-5-6-13-16-14(20-16)8-9-18(12,13)3/h11-16,19H,4-10H2,1-3H3/t11-,12-,13+,14?,15?,16?,18-/m1/s1.
What are the key properties of (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol?
(2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol has a molecular weight of 294.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,4R,6aR)-3a-methyl-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxiren-4-yl]-4-(3,3-dimethyloxiran-2-yl)butan-1-ol is sourced from PubChem (CID 122405987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).