(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one

C25H38O4 — CID 71770098

IUPAC(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one
SMILESC[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21)OCCCO6
InChIInChI=1S/C25H38O4/c1-15-21-20(29-22(15)26)13-19-17-6-5-16-14-25(27-11-4-12-28-25)10-9-23(16,2)18(17)7-8-24(19,21)3/h15-21H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-,23-,24-/m0/s1
InChIKeyABTCLKIEIZQHTN-VGOHUZJJSA-N
MW402.58 g/mol
LogP4.95
Rot. Bonds

About (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one

(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one (PubChem CID 71770098) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one.

Molecular Properties

Compound Name(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one
PubChem CID71770098
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one
SMILESC[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21)OCCCO6
InChIInChI=1S/C25H38O4/c1-15-21-20(29-22(15)26)13-19-17-6-5-16-14-25(27-11-4-12-28-25)10-9-23(16,2)18(17)7-8-24(19,21)3/h15-21H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-,23-,24-/m0/s1
InChIKeyABTCLKIEIZQHTN-VGOHUZJJSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,4S,8R,9S,12S,13S,18S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-15-en-6-one
CID 132561071
16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 3994900
(1R,2S,4S,7S,8R,9S,12S,13S,15S,16R,18S)-15,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
CID 127043922
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
(5'S,8'R,9'S,10'R,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11867895
(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
(10'S,13'S)-5,5-diethyl-10',13'-dimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 134938157
[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate
CID 101432192
[(1S,2S,4S,7S,8R,9S,12S,13R,14R,16S)-16-hydroxy-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-17-en-13-yl] acetate
CID 164673660
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3,6-trioxocane]-17-yl]pentanal
CID 54375409
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894
[(5S,8S,9R,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124867071

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one?
The IUPAC name of (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one (CID 71770098) is (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one.
What is the SMILES notation for (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one?
The canonical SMILES for (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one is C[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC6(CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21)OCCCO6.
What is the InChIKey of (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one?
The InChIKey is ABTCLKIEIZQHTN-VGOHUZJJSA-N. The full InChI is InChI=1S/C25H38O4/c1-15-21-20(29-22(15)26)13-19-17-6-5-16-14-25(27-11-4-12-28-25)10-9-23(16,2)18(17)7-8-24(19,21)3/h15-21H,4-14H2,1-3H3/t15-,16-,17+,18-,19-,20-,21-,23-,24-/m0/s1.
What are the key properties of (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one?
(1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one has a molecular weight of 402.58 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,18'S)-7',9',13'-trimethylspiro[1,3-dioxane-2,16'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane]-6'-one is sourced from PubChem (CID 71770098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).