(1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one

C28H32O6 — CID 146159251

IUPAC(1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
SMILESC=C(C)[C@]12CC(C)[C@@]34O[C@](Cc5ccccc5)(OC1C3C=C(CO)C[C@]1(O)C(=O)C(C)=CC41)O2
InChIInChI=1S/C28H32O6/c1-16(2)26-12-18(4)28-21(11-20(15-29)13-25(31)22(28)10-17(3)23(25)30)24(26)32-27(33-26,34-28)14-19-8-6-5-7-9-19/h5-11,18,21-22,24,29,31H,1,12-15H2,2-4H3/t18?,21?,22?,24?,25-,26-,27-,28-/m1/s1
InChIKeyFFKXTXJQZGIKQZ-JSCFZBKRSA-N
MW464.56 g/mol
LogP3.24
Rot. Bonds4

About (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one

(1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one (PubChem CID 146159251) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one.

Molecular Properties

Compound Name(1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
PubChem CID146159251
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name(1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
SMILESC=C(C)[C@]12CC(C)[C@@]34O[C@](Cc5ccccc5)(OC1C3C=C(CO)C[C@]1(O)C(=O)C(C)=CC41)O2
InChIInChI=1S/C28H32O6/c1-16(2)26-12-18(4)28-21(11-20(15-29)13-25(31)22(28)10-17(3)23(25)30)24(26)32-27(33-26,34-28)14-19-8-6-5-7-9-19/h5-11,18,21-22,24,29,31H,1,12-15H2,2-4H3/t18?,21?,22?,24?,25-,26-,27-,28-/m1/s1
InChIKeyFFKXTXJQZGIKQZ-JSCFZBKRSA-N
XLogP3.24
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one?
The IUPAC name of (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one (CID 146159251) is (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one.
What is the SMILES notation for (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one?
The canonical SMILES for (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one is C=C(C)[C@]12CC(C)[C@@]34O[C@](Cc5ccccc5)(OC1C3C=C(CO)C[C@]1(O)C(=O)C(C)=CC41)O2.
What is the InChIKey of (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one?
The InChIKey is FFKXTXJQZGIKQZ-JSCFZBKRSA-N. The full InChI is InChI=1S/C28H32O6/c1-16(2)26-12-18(4)28-21(11-20(15-29)13-25(31)22(28)10-17(3)23(25)30)24(26)32-27(33-26,34-28)14-19-8-6-5-7-9-19/h5-11,18,21-22,24,29,31H,1,12-15H2,2-4H3/t18?,21?,22?,24?,25-,26-,27-,28-/m1/s1.
What are the key properties of (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one?
(1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one has a molecular weight of 464.56 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,13S,15R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one is sourced from PubChem (CID 146159251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).