(1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one

C27H30O4 — CID 177493930

IUPAC(1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one
SMILESC=C1C[C@@H]2C(=O)C=C[C@H]2[C@]23O[C@]4(Cc5ccccc5)O[C@H]([C@@H]2C1)[C@](C(=C)C)(C[C@H]3C)O4
InChIInChI=1S/C27H30O4/c1-16(2)25-14-18(4)27-21-10-11-23(28)20(21)12-17(3)13-22(27)24(25)29-26(30-25,31-27)15-19-8-6-5-7-9-19/h5-11,18,20-22,24H,1,3,12-15H2,2,4H3/t18-,20+,21-,22+,24-,25-,26-,27+/m1/s1
InChIKeyKVCMGMKUCKNYBT-ABNIZJHMSA-N
MW418.53 g/mol
LogP4.76
Rot. Bonds3

About (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one

(1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one (PubChem CID 177493930) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one.

Molecular Properties

Compound Name(1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one
PubChem CID177493930
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Name(1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one
SMILESC=C1C[C@@H]2C(=O)C=C[C@H]2[C@]23O[C@]4(Cc5ccccc5)O[C@H]([C@@H]2C1)[C@](C(=C)C)(C[C@H]3C)O4
InChIInChI=1S/C27H30O4/c1-16(2)25-14-18(4)27-21-10-11-23(28)20(21)12-17(3)13-22(27)24(25)29-26(30-25,31-27)15-19-8-6-5-7-9-19/h5-11,18,20-22,24H,1,3,12-15H2,2,4H3/t18-,20+,21-,22+,24-,25-,26-,27+/m1/s1
InChIKeyKVCMGMKUCKNYBT-ABNIZJHMSA-N
XLogP4.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one?
The IUPAC name of (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one (CID 177493930) is (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one.
What is the SMILES notation for (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one?
The canonical SMILES for (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one is C=C1C[C@@H]2C(=O)C=C[C@H]2[C@]23O[C@]4(Cc5ccccc5)O[C@H]([C@@H]2C1)[C@](C(=C)C)(C[C@H]3C)O4.
What is the InChIKey of (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one?
The InChIKey is KVCMGMKUCKNYBT-ABNIZJHMSA-N. The full InChI is InChI=1S/C27H30O4/c1-16(2)25-14-18(4)27-21-10-11-23(28)20(21)12-17(3)13-22(27)24(25)29-26(30-25,31-27)15-19-8-6-5-7-9-19/h5-11,18,20-22,24H,1,3,12-15H2,2,4H3/t18-,20+,21-,22+,24-,25-,26-,27+/m1/s1.
What are the key properties of (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one?
(1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one has a molecular weight of 418.53 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,10S,11R,13S,15R,17R)-13-benzyl-17-methyl-8-methylidene-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadec-3-en-5-one is sourced from PubChem (CID 177493930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).