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

C20H30O2 — CID 10638117

IUPAC2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal
SMILESC=C(C=O)[C@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O[C@@H]2C1
InChIInChI=1S/C20H30O2/c1-15-7-5-8-16(2)10-11-18(17(3)14-21)13-19-20(4,22-19)12-6-9-15/h8-9,14,18-19H,3,5-7,10-13H2,1-2,4H3/b15-9+,16-8+/t18-,19+,20+/m0/s1
InChIKeyCECHGFZFJNLAFP-ZNNUXXTPSA-N
MW302.46 g/mol
LogP5.15
Rot. Bonds2

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

2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal (PubChem CID 10638117) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal
PubChem CID10638117
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal
SMILESC=C(C=O)[C@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O[C@@H]2C1
InChIInChI=1S/C20H30O2/c1-15-7-5-8-16(2)10-11-18(17(3)14-21)13-19-20(4,22-19)12-6-9-15/h8-9,14,18-19H,3,5-7,10-13H2,1-2,4H3/b15-9+,16-8+/t18-,19+,20+/m0/s1
InChIKeyCECHGFZFJNLAFP-ZNNUXXTPSA-N
XLogP5.15
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal?
The IUPAC name of 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal (CID 10638117) is 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal.
What is the SMILES notation for 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal?
The canonical SMILES for 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal is C=C(C=O)[C@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O[C@@H]2C1.
What is the InChIKey of 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal?
The InChIKey is CECHGFZFJNLAFP-ZNNUXXTPSA-N. The full InChI is InChI=1S/C20H30O2/c1-15-7-5-8-16(2)10-11-18(17(3)14-21)13-19-20(4,22-19)12-6-9-15/h8-9,14,18-19H,3,5-7,10-13H2,1-2,4H3/b15-9+,16-8+/t18-,19+,20+/m0/s1.
What are the key properties of 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal?
2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal has a molecular weight of 302.46 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,6E,10E,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enal is sourced from PubChem (CID 10638117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).