(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde

C20H30O3 — CID 71466877

IUPAC(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde
SMILESC=C(C)[C@@H]1C/C=C(/C=O)CC[C@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1
InChIInChI=1S/C20H30O3/c1-14(2)17-8-5-15(3)18(22)11-12-20(4)19(23-20)10-7-16(13-21)6-9-17/h6,13,17-19,22H,1,3,5,7-12H2,2,4H3/b16-6+/t17-,18+,19+,20+/m0/s1
InChIKeyLLWPOFJGFVFMKR-LLEHLTLKSA-N
MW318.46 g/mol
LogP4.12
Rot. Bonds2

About (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde

(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde (PubChem CID 71466877) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde.

Molecular Properties

Compound Name(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde
PubChem CID71466877
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde
SMILESC=C(C)[C@@H]1C/C=C(/C=O)CC[C@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1
InChIInChI=1S/C20H30O3/c1-14(2)17-8-5-15(3)18(22)11-12-20(4)19(23-20)10-7-16(13-21)6-9-17/h6,13,17-19,22H,1,3,5,7-12H2,2,4H3/b16-6+/t17-,18+,19+,20+/m0/s1
InChIKeyLLWPOFJGFVFMKR-LLEHLTLKSA-N
XLogP4.12
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde?
The IUPAC name of (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde (CID 71466877) is (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde.
What is the SMILES notation for (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde?
The canonical SMILES for (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde is C=C(C)[C@@H]1C/C=C(/C=O)CC[C@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1.
What is the InChIKey of (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde?
The InChIKey is LLWPOFJGFVFMKR-LLEHLTLKSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)17-8-5-15(3)18(22)11-12-20(4)19(23-20)10-7-16(13-21)6-9-17/h6,13,17-19,22H,1,3,5,7-12H2,2,4H3/b16-6+/t17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde?
(1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,7S,11R,14R)-11-hydroxy-14-methyl-10-methylidene-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-4-ene-4-carbaldehyde is sourced from PubChem (CID 71466877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).