(1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione

C19H24O5 — CID 164674480

IUPAC(1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione
SMILESC=C(C)[C@H]1CC(=O)C=C2[C@@H](C1)[C@@H]1C(=O)O[C@H]3C[C@@](C)(O)[C@H]([C@@H]13)[C@H]2O
InChIInChI=1S/C19H24O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h6,9,11,13-17,21,23H,1,4-5,7H2,2-3H3/t9-,11+,13-,14-,15+,16+,17-,19+/m0/s1
InChIKeyBULCUXKFWLULJL-YUDBZDQASA-N
MW332.40 g/mol
LogP1.39
Rot. Bonds1

About (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione

(1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione (PubChem CID 164674480) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione.

Molecular Properties

Compound Name(1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione
PubChem CID164674480
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione
SMILESC=C(C)[C@H]1CC(=O)C=C2[C@@H](C1)[C@@H]1C(=O)O[C@H]3C[C@@](C)(O)[C@H]([C@@H]13)[C@H]2O
InChIInChI=1S/C19H24O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h6,9,11,13-17,21,23H,1,4-5,7H2,2-3H3/t9-,11+,13-,14-,15+,16+,17-,19+/m0/s1
InChIKeyBULCUXKFWLULJL-YUDBZDQASA-N
XLogP1.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione with MolForge

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Related Compounds

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4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one
CID 554197
(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
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(1R,2S,4R,10S,11R,13S,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,9,15-trione
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(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2R,3S,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione?
The IUPAC name of (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione (CID 164674480) is (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione.
What is the SMILES notation for (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione?
The canonical SMILES for (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione is C=C(C)[C@H]1CC(=O)C=C2[C@@H](C1)[C@@H]1C(=O)O[C@H]3C[C@@](C)(O)[C@H]([C@@H]13)[C@H]2O.
What is the InChIKey of (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione?
The InChIKey is BULCUXKFWLULJL-YUDBZDQASA-N. The full InChI is InChI=1S/C19H24O5/c1-8(2)9-4-10(20)6-12-11(5-9)14-15-13(24-18(14)22)7-19(3,23)16(15)17(12)21/h6,9,11,13-17,21,23H,1,4-5,7H2,2-3H3/t9-,11+,13-,14-,15+,16+,17-,19+/m0/s1.
What are the key properties of (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione?
(1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione has a molecular weight of 332.40 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,9R,10R,11R,13S,16S)-9,11-dihydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-7-ene-6,15-dione is sourced from PubChem (CID 164674480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).