(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one

C20H30O2 — CID 22525145

IUPAC(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
SMILESC=C(C)[C@H]1CC(=O)/C(C)=C\CC/C(C)=C/CC[C@@]2(C)O[C@H]2C1
InChIInChI=1S/C20H30O2/c1-14(2)17-12-18(21)16(4)10-6-8-15(3)9-7-11-20(5)19(13-17)22-20/h9-10,17,19H,1,6-8,11-13H2,2-5H3/b15-9+,16-10-/t17-,19-,20+/m0/s1
InChIKeyOEPTXZKKXAKLNP-MEVQQCSXSA-N
MW302.46 g/mol
LogP5.15
Rot. Bonds1

About (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one

(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one (PubChem CID 22525145) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one.

Molecular Properties

Compound Name(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
PubChem CID22525145
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
SMILESC=C(C)[C@H]1CC(=O)/C(C)=C\CC/C(C)=C/CC[C@@]2(C)O[C@H]2C1
InChIInChI=1S/C20H30O2/c1-14(2)17-12-18(21)16(4)10-6-8-15(3)9-7-11-20(5)19(13-17)22-20/h9-10,17,19H,1,6-8,11-13H2,2-5H3/b15-9+,16-10-/t17-,19-,20+/m0/s1
InChIKeyOEPTXZKKXAKLNP-MEVQQCSXSA-N
XLogP5.15
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
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 (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one?
The IUPAC name of (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one (CID 22525145) is (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one.
What is the SMILES notation for (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one?
The canonical SMILES for (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one is C=C(C)[C@H]1CC(=O)/C(C)=C\CC/C(C)=C/CC[C@@]2(C)O[C@H]2C1.
What is the InChIKey of (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one?
The InChIKey is OEPTXZKKXAKLNP-MEVQQCSXSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)17-12-18(21)16(4)10-6-8-15(3)9-7-11-20(5)19(13-17)22-20/h9-10,17,19H,1,6-8,11-13H2,2-5H3/b15-9+,16-10-/t17-,19-,20+/m0/s1.
What are the key properties of (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one?
(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one has a molecular weight of 302.46 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one is sourced from PubChem (CID 22525145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).