(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

C20H32O3 — CID 163191326

IUPAC(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
SMILESC=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CC[C@]1(C)O[C@H]1CC[C@]2(C)O
InChIInChI=1S/C20H32O3/c1-13(2)15-12-18-19(4,21)10-8-17-20(5,23-17)9-6-7-14(3)11-16(15)22-18/h7,15-18,21H,1,6,8-12H2,2-5H3/b14-7+/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyUORKGCGVAYLWPF-OWPNWBAQSA-N
MW320.47 g/mol
LogP4.16
Rot. Bonds1

About (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

(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 (PubChem CID 163191326) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163191326
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(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
SMILESC=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CC[C@]1(C)O[C@H]1CC[C@]2(C)O
InChIInChI=1S/C20H32O3/c1-13(2)15-12-18-19(4,21)10-8-17-20(5,23-17)9-6-7-14(3)11-16(15)22-18/h7,15-18,21H,1,6,8-12H2,2-5H3/b14-7+/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyUORKGCGVAYLWPF-OWPNWBAQSA-N
XLogP4.16
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(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
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
(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
(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
(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
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931
[(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CC[C@]1(C)O[C@H]1CC[C@]2(C)O.
What is the InChIKey of (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?
The InChIKey is UORKGCGVAYLWPF-OWPNWBAQSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)15-12-18-19(4,21)10-8-17-20(5,23-17)9-6-7-14(3)11-16(15)22-18/h7,15-18,21H,1,6,8-12H2,2-5H3/b14-7+/t15-,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 320.47 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163191326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).