(1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one

C20H30O5 — CID 177420186

IUPAC(1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)C(O)/C=C(\C)C(O)CC1OO)C2(C)C
InChIInChI=1S/C20H30O5/c1-11-6-7-14-15(20(14,4)5)8-13(3)19(23)17(22)9-12(2)16(21)10-18(11)25-24/h8-9,14-18,21-22,24H,1,6-7,10H2,2-5H3/b12-9+,13-8+/t14-,15+,16?,17?,18?/m0/s1
InChIKeyANECVVQQNHZERU-PWVLLCEDSA-N
MW350.46 g/mol
LogP3.04
Rot. Bonds1

About (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one

(1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one (PubChem CID 177420186) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one.

Molecular Properties

Compound Name(1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one
PubChem CID177420186
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one
SMILESC=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)C(O)/C=C(\C)C(O)CC1OO)C2(C)C
InChIInChI=1S/C20H30O5/c1-11-6-7-14-15(20(14,4)5)8-13(3)19(23)17(22)9-12(2)16(21)10-18(11)25-24/h8-9,14-18,21-22,24H,1,6-7,10H2,2-5H3/b12-9+,13-8+/t14-,15+,16?,17?,18?/m0/s1
InChIKeyANECVVQQNHZERU-PWVLLCEDSA-N
XLogP3.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one?
The IUPAC name of (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one (CID 177420186) is (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one.
What is the SMILES notation for (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one?
The canonical SMILES for (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one is C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)C(O)/C=C(\C)C(O)CC1OO)C2(C)C.
What is the InChIKey of (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one?
The InChIKey is ANECVVQQNHZERU-PWVLLCEDSA-N. The full InChI is InChI=1S/C20H30O5/c1-11-6-7-14-15(20(14,4)5)8-13(3)19(23)17(22)9-12(2)16(21)10-18(11)25-24/h8-9,14-18,21-22,24H,1,6-7,10H2,2-5H3/b12-9+,13-8+/t14-,15+,16?,17?,18?/m0/s1.
What are the key properties of (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one?
(1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one has a molecular weight of 350.46 g/mol, XLogP of 3.04, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,6E,14S)-10-hydroperoxy-5,8-dihydroxy-3,7,15,15-tetramethyl-11-methylidenebicyclo[12.1.0]pentadeca-2,6-dien-4-one is sourced from PubChem (CID 177420186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).