(1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione

C38H52O7 — CID 25243330

IUPAC(1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H]3C[C@@H](C(C)(C)O)[C@](C(=O)c4ccccc4)(C1=O)C(=O)[C@@](CC(O)C(C)(C)O)(C2=O)C3(C)C
InChIInChI=1S/C38H52O7/c1-22(2)16-17-25(23(3)4)19-36-20-26-18-27(34(7,8)44)38(31(36)42,29(40)24-14-12-11-13-15-24)32(43)37(30(36)41,33(26,5)6)21-28(39)35(9,10)45/h11-16,25-28,39,44-45H,3,17-21H2,1-2,4-10H3/t25-,26+,27-,28?,36-,37+,38-/m0/s1
InChIKeyOJQJSWYYBRLADU-XCMHKJNISA-N
MW620.83 g/mol
LogP5.85
Rot. Bonds11

About (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione

(1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione (PubChem CID 25243330) has the molecular formula C38H52O7 and a molecular weight of 620.83 g/mol. Its IUPAC name is (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione.

Molecular Properties

Compound Name(1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione
PubChem CID25243330
Molecular FormulaC38H52O7
Molecular Weight620.83 g/mol
Exact Mass620.37
IUPAC Name(1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H]3C[C@@H](C(C)(C)O)[C@](C(=O)c4ccccc4)(C1=O)C(=O)[C@@](CC(O)C(C)(C)O)(C2=O)C3(C)C
InChIInChI=1S/C38H52O7/c1-22(2)16-17-25(23(3)4)19-36-20-26-18-27(34(7,8)44)38(31(36)42,29(40)24-14-12-11-13-15-24)32(43)37(30(36)41,33(26,5)6)21-28(39)35(9,10)45/h11-16,25-28,39,44-45H,3,17-21H2,1-2,4-10H3/t25-,26+,27-,28?,36-,37+,38-/m0/s1
InChIKeyOJQJSWYYBRLADU-XCMHKJNISA-N
XLogP5.85
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione?
The IUPAC name of (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione (CID 25243330) is (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione.
What is the SMILES notation for (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione?
The canonical SMILES for (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione is C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@H]3C[C@@H](C(C)(C)O)[C@](C(=O)c4ccccc4)(C1=O)C(=O)[C@@](CC(O)C(C)(C)O)(C2=O)C3(C)C.
What is the InChIKey of (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione?
The InChIKey is OJQJSWYYBRLADU-XCMHKJNISA-N. The full InChI is InChI=1S/C38H52O7/c1-22(2)16-17-25(23(3)4)19-36-20-26-18-27(34(7,8)44)38(31(36)42,29(40)24-14-12-11-13-15-24)32(43)37(30(36)41,33(26,5)6)21-28(39)35(9,10)45/h11-16,25-28,39,44-45H,3,17-21H2,1-2,4-10H3/t25-,26+,27-,28?,36-,37+,38-/m0/s1.
What are the key properties of (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione?
(1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione has a molecular weight of 620.83 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6R,8R)-3-benzoyl-8-(2,3-dihydroxy-3-methylbutyl)-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione is sourced from PubChem (CID 25243330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).