(1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C27H40O5 — CID 59026913

IUPAC(1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(C)/C=C/C[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)/C=C\C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C27H40O5/c1-19-9-6-13-24(25-18-29-27(4,5)32-25)31-26(28)14-8-11-22-10-7-12-23(30-22)17-21(3)16-20(2)15-19/h6-10,14,19,21-25H,2,11-13,15-18H2,1,3-5H3/b9-6+,14-8-/t19?,21-,22-,23-,24-,25-/m0/s1
InChIKeyDZJLCZRNWNKTGM-JQTXSXBNSA-N
MW444.61 g/mol
LogP5.67
Rot. Bonds1

About (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 59026913) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID59026913
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name(1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(C)/C=C/C[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)/C=C\C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2
InChIInChI=1S/C27H40O5/c1-19-9-6-13-24(25-18-29-27(4,5)32-25)31-26(28)14-8-11-22-10-7-12-23(30-22)17-21(3)16-20(2)15-19/h6-10,14,19,21-25H,2,11-13,15-18H2,1,3-5H3/b9-6+,14-8-/t19?,21-,22-,23-,24-,25-/m0/s1
InChIKeyDZJLCZRNWNKTGM-JQTXSXBNSA-N
XLogP5.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 59026913) is (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CC(C)/C=C/C[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)/C=C\C[C@@H]2C=CC[C@@H](C[C@@H](C)C1)O2.
What is the InChIKey of (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is DZJLCZRNWNKTGM-JQTXSXBNSA-N. The full InChI is InChI=1S/C27H40O5/c1-19-9-6-13-24(25-18-29-27(4,5)32-25)31-26(28)14-8-11-22-10-7-12-23(30-22)17-21(3)16-20(2)15-19/h6-10,14,19,21-25H,2,11-13,15-18H2,1,3-5H3/b9-6+,14-8-/t19?,21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 444.61 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 59026913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).