(1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one

C30H44O6 — CID 24887961

IUPAC(1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one
SMILESC=C1CC/C=C/C[C@@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)OC(=O)CC(O)C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C30H44O6/c1-21-8-5-4-6-11-29(28(32)13-12-25-17-22(2)14-15-34-25)36-30(33)20-24(31)19-27-10-7-9-26(35-27)18-23(3)16-21/h4,6-7,10,12-14,23-29,31-32H,1,5,8-9,11,15-20H2,2-3H3/b6-4+,13-12+/t23-,24?,25+,26-,27-,28-,29-/m0/s1
InChIKeyVBMKSXIANHVAAU-IVZPYMOBSA-N
MW500.68 g/mol
LogP5.12
Rot. Bonds3

About (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one

(1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one (PubChem CID 24887961) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one.

Molecular Properties

Compound Name(1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one
PubChem CID24887961
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one
SMILESC=C1CC/C=C/C[C@@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)OC(=O)CC(O)C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C30H44O6/c1-21-8-5-4-6-11-29(28(32)13-12-25-17-22(2)14-15-34-25)36-30(33)20-24(31)19-27-10-7-9-26(35-27)18-23(3)16-21/h4,6-7,10,12-14,23-29,31-32H,1,5,8-9,11,15-20H2,2-3H3/b6-4+,13-12+/t23-,24?,25+,26-,27-,28-,29-/m0/s1
InChIKeyVBMKSXIANHVAAU-IVZPYMOBSA-N
XLogP5.12
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one?
The IUPAC name of (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one (CID 24887961) is (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one.
What is the SMILES notation for (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one?
The canonical SMILES for (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one is C=C1CC/C=C/C[C@@H]([C@@H](O)/C=C/[C@@H]2CC(C)=CCO2)OC(=O)CC(O)C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.
What is the InChIKey of (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one?
The InChIKey is VBMKSXIANHVAAU-IVZPYMOBSA-N. The full InChI is InChI=1S/C30H44O6/c1-21-8-5-4-6-11-29(28(32)13-12-25-17-22(2)14-15-34-25)36-30(33)20-24(31)19-27-10-7-9-26(35-27)18-23(3)16-21/h4,6-7,10,12-14,23-29,31-32H,1,5,8-9,11,15-20H2,2-3H3/b6-4+,13-12+/t23-,24?,25+,26-,27-,28-,29-/m0/s1.
What are the key properties of (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one?
(1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one has a molecular weight of 500.68 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9E,15S,17R)-3-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-5-one is sourced from PubChem (CID 24887961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).