(1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one

C23H30O4 — CID 139715126

IUPAC(1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one
SMILESCC1OCCO[C@@]12CC[C@H]1[C@@H]3C=CC4=CC(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C23H30O4/c1-13-23(26-11-10-25-13)9-7-16-15-5-4-14-12-18(24)19-20(27-19)22(14,3)17(15)6-8-21(16,23)2/h4-5,12-13,15-17,19-20H,6-11H2,1-3H3/t13?,15-,16-,17-,19-,20-,21-,22-,23-/m0/s1
InChIKeyWMKBFHAOQHZDCJ-NAEYKSNYSA-N
MW370.49 g/mol
LogP3.46
Rot. Bonds

About (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one

(1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one (PubChem CID 139715126) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one.

Molecular Properties

Compound Name(1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one
PubChem CID139715126
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name(1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one
SMILESCC1OCCO[C@@]12CC[C@H]1[C@@H]3C=CC4=CC(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C23H30O4/c1-13-23(26-11-10-25-13)9-7-16-15-5-4-14-12-18(24)19-20(27-19)22(14,3)17(15)6-8-21(16,23)2/h4-5,12-13,15-17,19-20H,6-11H2,1-3H3/t13?,15-,16-,17-,19-,20-,21-,22-,23-/m0/s1
InChIKeyWMKBFHAOQHZDCJ-NAEYKSNYSA-N
XLogP3.46
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one with MolForge

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Related Compounds

(1S,2R,3R,5R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 86738157
(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene]-3'-one
CID 59853541
[(1R,2S,3S,5R,11S,12S,15R,16S)-15-acetyl-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate
CID 86314178
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
trimethyl-[(5S,8R,9S,10R,13S,14S,17R)-3',10,13-trimethylspiro[1,2,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-3-yl]oxysilane
CID 154412827
10,13-dimethylspiro[9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 13424703
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
(1S,8R,9S,10R,13S,14S)-1-ethyl-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 54474127
(3S,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7078183
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-15-acetyl-18-fluoro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70626625
[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 11875981
(3S,8S,9S,10R,13S,14R,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11873417

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one?
The IUPAC name of (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one (CID 139715126) is (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one.
What is the SMILES notation for (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one?
The canonical SMILES for (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one is CC1OCCO[C@@]12CC[C@H]1[C@@H]3C=CC4=CC(=O)[C@@H]5O[C@@H]5[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one?
The InChIKey is WMKBFHAOQHZDCJ-NAEYKSNYSA-N. The full InChI is InChI=1S/C23H30O4/c1-13-23(26-11-10-25-13)9-7-16-15-5-4-14-12-18(24)19-20(27-19)22(14,3)17(15)6-8-21(16,23)2/h4-5,12-13,15-17,19-20H,6-11H2,1-3H3/t13?,15-,16-,17-,19-,20-,21-,22-,23-/m0/s1.
What are the key properties of (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one?
(1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one has a molecular weight of 370.49 g/mol, XLogP of 3.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,2'R,3'R,5'R,11'R,12'S,16'S)-2',3,16'-trimethylspiro[1,4-dioxane-2,15'-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-diene]-6'-one is sourced from PubChem (CID 139715126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).