(2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane

C33H56O — CID 163005229

IUPAC(2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane
SMILESC=C(CC[C@H](C)C(=C)C)[C@H](C)CC/C(C)=C/CC[C@H]1O[C@]1(C)CC[C@@H](C)C(=C)CCC=C(C)C
InChIInChI=1S/C33H56O/c1-24(2)14-12-16-28(7)31(10)22-23-33(11)32(34-33)17-13-15-26(5)18-19-29(8)30(9)21-20-27(6)25(3)4/h14-15,27,29,31-32H,3,7,9,12-13,16-23H2,1-2,4-6,8,10-11H3/b26-15+/t27-,29+,31+,32+,33+/m0/s1
InChIKeyJSPACWYLVPDIEH-HMSITGBPSA-N
MW468.81 g/mol
LogP10.55
Rot. Bonds18

About (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane

(2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane (PubChem CID 163005229) has the molecular formula C33H56O and a molecular weight of 468.81 g/mol. Its IUPAC name is (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane.

Molecular Properties

Compound Name(2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane
PubChem CID163005229
Molecular FormulaC33H56O
Molecular Weight468.81 g/mol
Exact Mass468.43
IUPAC Name(2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane
SMILESC=C(CC[C@H](C)C(=C)C)[C@H](C)CC/C(C)=C/CC[C@H]1O[C@]1(C)CC[C@@H](C)C(=C)CCC=C(C)C
InChIInChI=1S/C33H56O/c1-24(2)14-12-16-28(7)31(10)22-23-33(11)32(34-33)17-13-15-26(5)18-19-29(8)30(9)21-20-27(6)25(3)4/h14-15,27,29,31-32H,3,7,9,12-13,16-23H2,1-2,4-6,8,10-11H3/b26-15+/t27-,29+,31+,32+,33+/m0/s1
InChIKeyJSPACWYLVPDIEH-HMSITGBPSA-N
XLogP10.55
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane?
The IUPAC name of (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane (CID 163005229) is (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane.
What is the SMILES notation for (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane?
The canonical SMILES for (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane is C=C(CC[C@H](C)C(=C)C)[C@H](C)CC/C(C)=C/CC[C@H]1O[C@]1(C)CC[C@@H](C)C(=C)CCC=C(C)C.
What is the InChIKey of (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane?
The InChIKey is JSPACWYLVPDIEH-HMSITGBPSA-N. The full InChI is InChI=1S/C33H56O/c1-24(2)14-12-16-28(7)31(10)22-23-33(11)32(34-33)17-13-15-26(5)18-19-29(8)30(9)21-20-27(6)25(3)4/h14-15,27,29,31-32H,3,7,9,12-13,16-23H2,1-2,4-6,8,10-11H3/b26-15+/t27-,29+,31+,32+,33+/m0/s1.
What are the key properties of (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane?
(2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane has a molecular weight of 468.81 g/mol, XLogP of 10.55, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3R)-3,8-dimethyl-4-methylidenenon-7-enyl]-2-methyl-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dienyl]oxirane is sourced from PubChem (CID 163005229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).