(1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one

C24H34O4 — CID 90316928

IUPAC(1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one
SMILESC[C@]12CCC3(CC1=CC[C@H]1[C@@H]4CC[C@@H]5OCCCC[C@@]54CC(=O)[C@@H]12)OCCO3
InChIInChI=1S/C24H34O4/c1-22-9-10-24(27-12-13-28-24)14-16(22)4-5-17-18-6-7-20-23(18,8-2-3-11-26-20)15-19(25)21(17)22/h4,17-18,20-21H,2-3,5-15H2,1H3/t17-,18-,20-,21+,22-,23-/m0/s1
InChIKeyPROJFEIUMNMSRM-VDCZKJETSA-N
MW386.53 g/mol
LogP4.42
Rot. Bonds

About (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one

(1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one (PubChem CID 90316928) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one.

Molecular Properties

Compound Name(1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one
PubChem CID90316928
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one
SMILESC[C@]12CCC3(CC1=CC[C@H]1[C@@H]4CC[C@@H]5OCCCC[C@@]54CC(=O)[C@@H]12)OCCO3
InChIInChI=1S/C24H34O4/c1-22-9-10-24(27-12-13-28-24)14-16(22)4-5-17-18-6-7-20-23(18,8-2-3-11-26-20)15-19(25)21(17)22/h4,17-18,20-21H,2-3,5-15H2,1H3/t17-,18-,20-,21+,22-,23-/m0/s1
InChIKeyPROJFEIUMNMSRM-VDCZKJETSA-N
XLogP4.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one with MolForge

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Related Compounds

CID 125035711
CID 125035711
(8S,9S,10R,13S,14R,17R)-17-hydroxy-17-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-10,13-dimethylspiro[1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 125036426
(8'S,9'S,10'R,13'R,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 11890892
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
(10R,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-one
CID 118597491
1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 124898831
(8S,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 70517972
CID 11872269
CID 11872269
CID 40544151
CID 40544151
(8S,9R,10S,13R,14S,17S)-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-13-prop-2-enylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 58853040
1-[(8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 131882874
2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]acetaldehyde
CID 22817707

Frequently Asked Questions

What is the IUPAC name of (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one?
The IUPAC name of (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one (CID 90316928) is (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one.
What is the SMILES notation for (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one?
The canonical SMILES for (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one is C[C@]12CCC3(CC1=CC[C@H]1[C@@H]4CC[C@@H]5OCCCC[C@@]54CC(=O)[C@@H]12)OCCO3.
What is the InChIKey of (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one?
The InChIKey is PROJFEIUMNMSRM-VDCZKJETSA-N. The full InChI is InChI=1S/C24H34O4/c1-22-9-10-24(27-12-13-28-24)14-16(22)4-5-17-18-6-7-20-23(18,8-2-3-11-26-20)15-19(25)21(17)22/h4,17-18,20-21H,2-3,5-15H2,1H3/t17-,18-,20-,21+,22-,23-/m0/s1.
What are the key properties of (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one?
(1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one has a molecular weight of 386.53 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'S,5'R,13'S,14'S,17'S)-5'-methylspiro[1,3-dioxolane-2,8'-18-oxapentacyclo[12.8.0.01,17.04,13.05,10]docos-10-ene]-3'-one is sourced from PubChem (CID 90316928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).