(1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde

C20H30O3 — CID 71508875

IUPAC(1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C=O)=C\[C@@H]1O
InChIInChI=1S/C20H30O3/c1-14(2)17-9-7-15(3)6-5-11-20(4)19(23-20)10-8-16(13-21)12-18(17)22/h6,12-13,17-19,22H,1,5,7-11H2,2-4H3/b15-6+,16-12+/t17-,18+,19-,20-/m1/s1
InChIKeyLCBUQKCOEKDFNY-LDTXXPTRSA-N
MW318.46 g/mol
LogP4.12
Rot. Bonds2

About (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde

(1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde (PubChem CID 71508875) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde.

Molecular Properties

Compound Name(1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
PubChem CID71508875
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
SMILESC=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C=O)=C\[C@@H]1O
InChIInChI=1S/C20H30O3/c1-14(2)17-9-7-15(3)6-5-11-20(4)19(23-20)10-8-16(13-21)12-18(17)22/h6,12-13,17-19,22H,1,5,7-11H2,2-4H3/b15-6+,16-12+/t17-,18+,19-,20-/m1/s1
InChIKeyLCBUQKCOEKDFNY-LDTXXPTRSA-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'}

Analyze (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde with MolForge

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Related Compounds

10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
CID 75033991
[(1S,4E,6S,7R,10E,14S)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
CID 6442232
(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 51040053
(1S,3S,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-ene
CID 23247436
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 51040052
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990
(1S,4S,6S,9E,12R,15R)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene
CID 10541394
(1S,6S,8R,15R)-3,8,12-trimethyl-16-methylidene-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11-dien-15-ol
CID 162869434
(1R,3R,5S,6E,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884565

Frequently Asked Questions

What is the IUPAC name of (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
The IUPAC name of (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde (CID 71508875) is (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde.
What is the SMILES notation for (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
The canonical SMILES for (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde is C=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(C=O)=C\[C@@H]1O.
What is the InChIKey of (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
The InChIKey is LCBUQKCOEKDFNY-LDTXXPTRSA-N. The full InChI is InChI=1S/C20H30O3/c1-14(2)17-9-7-15(3)6-5-11-20(4)19(23-20)10-8-16(13-21)12-18(17)22/h6,12-13,17-19,22H,1,5,7-11H2,2-4H3/b15-6+,16-12+/t17-,18+,19-,20-/m1/s1.
What are the key properties of (1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
(1R,4E,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-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,6S,7R,10E,14R)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde is sourced from PubChem (CID 71508875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).