2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal

C20H30O3 — CID 162861138

IUPAC2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal
SMILESC=C(C=O)[C@H]1C[C@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@]2(C)O
InChIInChI=1S/C20H30O3/c1-14-7-5-8-15(2)11-18-17(16(3)13-21)12-19(23-18)20(4,22)10-6-9-14/h8-9,13,17-19,22H,3,5-7,10-12H2,1-2,4H3/t17-,18+,19-,20+/m1/s1
InChIKeyKHSQZSARPVSBBO-WCIQWLHISA-N
MW318.46 g/mol
LogP4.12
Rot. Bonds2

About 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal

2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal (PubChem CID 162861138) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal
PubChem CID162861138
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal
SMILESC=C(C=O)[C@H]1C[C@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@]2(C)O
InChIInChI=1S/C20H30O3/c1-14-7-5-8-15(2)11-18-17(16(3)13-21)12-19(23-18)20(4,22)10-6-9-14/h8-9,13,17-19,22H,3,5-7,10-12H2,1-2,4H3/t17-,18+,19-,20+/m1/s1
InChIKeyKHSQZSARPVSBBO-WCIQWLHISA-N
XLogP4.12
TPSA46.53 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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal with MolForge

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Related Compounds

(1R,2S,5S,7S,10E,13S,14R)-2,7,11-trimethyl-14-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-ol
CID 163191326
(3aR,5S,6R,15aS)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-2-one
CID 162888140
(1S,3E,7E,11S,12S,14R)-3,7,11-trimethyl-14-prop-1-en-2-yl-15-oxabicyclo[9.3.1]pentadeca-3,7-dien-12-ol
CID 177486035
(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 155553236
(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
13-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9,13-trien-2-ol
CID 73190632
(5Z)-2-hydroxy-2,6,10-trimethyl-15-methylidene-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5358827
(1S,2Z,5R,6S,10E,14R,15S,17R)-2-ethylidene-14-hydroxy-6,10,14-trimethyl-4,16-dioxatricyclo[13.2.1.05,17]octadec-10-en-3-one
CID 10760163
(1S,3R,5R,8E,12E,15R)-5-(hydroxymethyl)-9,13-dimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-17-one
CID 162978416
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate
CID 162907877
(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate
CID 162907876

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal?
The IUPAC name of 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal (CID 162861138) is 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal.
What is the SMILES notation for 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal?
The canonical SMILES for 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal is C=C(C=O)[C@H]1C[C@H]2O[C@H]1CC(C)=CCCC(C)=CCC[C@]2(C)O.
What is the InChIKey of 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal?
The InChIKey is KHSQZSARPVSBBO-WCIQWLHISA-N. The full InChI is InChI=1S/C20H30O3/c1-14-7-5-8-15(2)11-18-17(16(3)13-21)12-19(23-18)20(4,22)10-6-9-14/h8-9,13,17-19,22H,3,5-7,10-12H2,1-2,4H3/t17-,18+,19-,20+/m1/s1.
What are the key properties of 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal?
2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal 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 2-[(1R,2S,12S,13R)-2-hydroxy-2,6,10-trimethyl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-13-yl]prop-2-enal is sourced from PubChem (CID 162861138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).