(4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione

C20H28O7 — CID 163029508

IUPAC(4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione
SMILESCC1=C2/C=C/[C@@](C)(O)C/C=C/[C@](C)(OO)CCC[C@H](C)C(=O)[C@@]2(O)OC1=O
InChIInChI=1S/C20H28O7/c1-13-7-5-10-19(4,27-25)11-6-9-18(3,23)12-8-15-14(2)17(22)26-20(15,24)16(13)21/h6,8,11-13,23-25H,5,7,9-10H2,1-4H3/b11-6+,12-8+/t13-,18-,19+,20-/m0/s1
InChIKeyQTKBFSVJJYCYJS-MIKMDMPBSA-N
MW380.44 g/mol
LogP2.44
Rot. Bonds1

About (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione

(4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione (PubChem CID 163029508) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione.

Molecular Properties

Compound Name(4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione
PubChem CID163029508
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name(4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione
SMILESCC1=C2/C=C/[C@@](C)(O)C/C=C/[C@](C)(OO)CCC[C@H](C)C(=O)[C@@]2(O)OC1=O
InChIInChI=1S/C20H28O7/c1-13-7-5-10-19(4,27-25)11-6-9-18(3,23)12-8-15-14(2)17(22)26-20(15,24)16(13)21/h6,8,11-13,23-25H,5,7,9-10H2,1-4H3/b11-6+,12-8+/t13-,18-,19+,20-/m0/s1
InChIKeyQTKBFSVJJYCYJS-MIKMDMPBSA-N
XLogP2.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione?
The IUPAC name of (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione (CID 163029508) is (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione.
What is the SMILES notation for (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione?
The canonical SMILES for (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione is CC1=C2/C=C/[C@@](C)(O)C/C=C/[C@](C)(OO)CCC[C@H](C)C(=O)[C@@]2(O)OC1=O.
What is the InChIKey of (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione?
The InChIKey is QTKBFSVJJYCYJS-MIKMDMPBSA-N. The full InChI is InChI=1S/C20H28O7/c1-13-7-5-10-19(4,27-25)11-6-9-18(3,23)12-8-15-14(2)17(22)26-20(15,24)16(13)21/h6,8,11-13,23-25H,5,7,9-10H2,1-4H3/b11-6+,12-8+/t13-,18-,19+,20-/m0/s1.
What are the key properties of (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione?
(4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione has a molecular weight of 380.44 g/mol, XLogP of 2.44, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S,8E,10R,14S,15aS)-10-hydroperoxy-6,15a-dihydroxy-3,6,10,14-tetramethyl-11,12,13,14-tetrahydro-7H-cyclotetradeca[b]furan-2,15-dione is sourced from PubChem (CID 163029508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).