(1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol

C20H32O4 — CID 162945606

IUPAC(1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol
SMILESC=C(C)[C@H]1C[C@@H](O)/C(C)=C/CCC(=C)[C@@H](OO)CC[C@@]2(C)O[C@@H]2C1
InChIInChI=1S/C20H32O4/c1-13(2)16-11-17(21)14(3)7-6-8-15(4)18(24-22)9-10-20(5)19(12-16)23-20/h7,16-19,21-22H,1,4,6,8-12H2,2-3,5H3/b14-7+/t16-,17+,18-,19+,20+/m0/s1
InChIKeyXRZMOXDNLVHOGQ-OPDARFINSA-N
MW336.47 g/mol
LogP4.41
Rot. Bonds2

About (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol

(1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol (PubChem CID 162945606) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol.

Molecular Properties

Compound Name(1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol
PubChem CID162945606
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol
SMILESC=C(C)[C@H]1C[C@@H](O)/C(C)=C/CCC(=C)[C@@H](OO)CC[C@@]2(C)O[C@@H]2C1
InChIInChI=1S/C20H32O4/c1-13(2)16-11-17(21)14(3)7-6-8-15(4)18(24-22)9-10-20(5)19(12-16)23-20/h7,16-19,21-22H,1,4,6,8-12H2,2-3,5H3/b14-7+/t16-,17+,18-,19+,20+/m0/s1
InChIKeyXRZMOXDNLVHOGQ-OPDARFINSA-N
XLogP4.41
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol with MolForge

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Related Compounds

(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
(1R,3S,5R,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884566
[(1R,3S,5S,8S,14S,15R)-8-hydroperoxy-5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-14-yl] acetate
CID 162898610
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
(1S,2Z,6Z,10E,13S)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-ol
CID 10266146
(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 163113888
(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
(1S,5Z,9S)-6-methyl-2-methylidene-9-prop-1-en-2-ylcyclodec-5-en-1-ol
CID 163074958
(5,13-dimethyl-9,18-dimethylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-12-en-8-yl) acetate
CID 162885814
(1R,4Z,8Z,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
CID 25058098
(1S,3R,5R,8R,13S,14R,15R)-8-hydroperoxy-14-hydroxy-5,13-dimethyl-9,18-dimethylidene-4,16-dioxatricyclo[13.3.0.03,5]octadecan-17-one
CID 163112101
cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
CID 6431189

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol?
The IUPAC name of (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol (CID 162945606) is (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol.
What is the SMILES notation for (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol?
The canonical SMILES for (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol is C=C(C)[C@H]1C[C@@H](O)/C(C)=C/CCC(=C)[C@@H](OO)CC[C@@]2(C)O[C@@H]2C1.
What is the InChIKey of (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol?
The InChIKey is XRZMOXDNLVHOGQ-OPDARFINSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)16-11-17(21)14(3)7-6-8-15(4)18(24-22)9-10-20(5)19(12-16)23-20/h7,16-19,21-22H,1,4,6,8-12H2,2-3,5H3/b14-7+/t16-,17+,18-,19+,20+/m0/s1.
What are the key properties of (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol?
(1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol has a molecular weight of 336.47 g/mol, XLogP of 4.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6E,11S,14R)-11-hydroperoxy-6,14-dimethyl-10-methylidene-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadec-6-en-5-ol is sourced from PubChem (CID 162945606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).