(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one

C33H58O7 — CID 10437923

IUPAC(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one
SMILESCO[C@@H](/C=C/C(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](O)C(C)C
InChIInChI=1S/C33H58O7/c1-20(2)31(37)30(38-9)15-13-28(36)25(7)27(35)12-10-23(5)32-24(6)17-19-33(40-32)18-16-22(4)29(39-33)14-11-21(3)26(8)34/h13,15,20-25,27,29-32,35,37H,10-12,14,16-19H2,1-9H3/b15-13+/t21-,22+,23+,24-,25-,27-,29-,30-,31+,32-,33+/m0/s1
InChIKeyZHWOBBCWGNVNKL-CAVUCWPPSA-N
MW566.82 g/mol
LogP5.89
Rot. Bonds15

About (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one

(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one (PubChem CID 10437923) has the molecular formula C33H58O7 and a molecular weight of 566.82 g/mol. Its IUPAC name is (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one.

Molecular Properties

Compound Name(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one
PubChem CID10437923
Molecular FormulaC33H58O7
Molecular Weight566.82 g/mol
Exact Mass566.42
IUPAC Name(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one
SMILESCO[C@@H](/C=C/C(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](O)C(C)C
InChIInChI=1S/C33H58O7/c1-20(2)31(37)30(38-9)15-13-28(36)25(7)27(35)12-10-23(5)32-24(6)17-19-33(40-32)18-16-22(4)29(39-33)14-11-21(3)26(8)34/h13,15,20-25,27,29-32,35,37H,10-12,14,16-19H2,1-9H3/b15-13+/t21-,22+,23+,24-,25-,27-,29-,30-,31+,32-,33+/m0/s1
InChIKeyZHWOBBCWGNVNKL-CAVUCWPPSA-N
XLogP5.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one?
The IUPAC name of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one (CID 10437923) is (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one.
What is the SMILES notation for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one?
The canonical SMILES for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one is CO[C@@H](/C=C/C(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](O)C(C)C.
What is the InChIKey of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one?
The InChIKey is ZHWOBBCWGNVNKL-CAVUCWPPSA-N. The full InChI is InChI=1S/C33H58O7/c1-20(2)31(37)30(38-9)15-13-28(36)25(7)27(35)12-10-23(5)32-24(6)17-19-33(40-32)18-16-22(4)29(39-33)14-11-21(3)26(8)34/h13,15,20-25,27,29-32,35,37H,10-12,14,16-19H2,1-9H3/b15-13+/t21-,22+,23+,24-,25-,27-,29-,30-,31+,32-,33+/m0/s1.
What are the key properties of (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one?
(E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one has a molecular weight of 566.82 g/mol, XLogP of 5.89, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,4S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,9-dihydroxy-4-methoxy-2,8-dimethyltridec-5-en-7-one is sourced from PubChem (CID 10437923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).