2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane

C31H52O — CID 89137214

IUPAC2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane
SMILESC[C@H](CCC1OC1(C)C)C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45CC35CC[C@]12C
InChIInChI=1S/C31H52O/c1-20(9-12-25-27(5,6)32-25)22-14-15-29(8)24-11-10-23-26(3,4)21(2)13-16-30(23)19-31(24,30)18-17-28(22,29)7/h20-25H,9-19H2,1-8H3/t20-,21+,22?,23+,24+,25?,28-,29+,30-,31?/m1/s1
InChIKeyJIFQGIKULWBVPM-DTMCDCGESA-N
MW440.76 g/mol
LogP8.66
Rot. Bonds4

About 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane

2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane (PubChem CID 89137214) has the molecular formula C31H52O and a molecular weight of 440.76 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane
PubChem CID89137214
Molecular FormulaC31H52O
Molecular Weight440.76 g/mol
Exact Mass440.40
IUPAC Name2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane
SMILESC[C@H](CCC1OC1(C)C)C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45CC35CC[C@]12C
InChIInChI=1S/C31H52O/c1-20(9-12-25-27(5,6)32-25)22-14-15-29(8)24-11-10-23-26(3,4)21(2)13-16-30(23)19-31(24,30)18-17-28(22,29)7/h20-25H,9-19H2,1-8H3/t20-,21+,22?,23+,24+,25?,28-,29+,30-,31?/m1/s1
InChIKeyJIFQGIKULWBVPM-DTMCDCGESA-N
XLogP8.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane?
The IUPAC name of 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane (CID 89137214) is 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane.
What is the SMILES notation for 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane?
The canonical SMILES for 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane is C[C@H](CCC1OC1(C)C)C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](C)CC[C@@]45CC35CC[C@]12C.
What is the InChIKey of 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane?
The InChIKey is JIFQGIKULWBVPM-DTMCDCGESA-N. The full InChI is InChI=1S/C31H52O/c1-20(9-12-25-27(5,6)32-25)22-14-15-29(8)24-11-10-23-26(3,4)21(2)13-16-30(23)19-31(24,30)18-17-28(22,29)7/h20-25H,9-19H2,1-8H3/t20-,21+,22?,23+,24+,25?,28-,29+,30-,31?/m1/s1.
What are the key properties of 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane?
2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane has a molecular weight of 440.76 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(3R)-3-[(3R,6S,8S,11S,12S,16R)-6,7,7,12,16-pentamethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl]oxirane is sourced from PubChem (CID 89137214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).