(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol

C20H30O4 — CID 22841580

IUPAC(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC45CC6(CC[C@@]34O5)OCCO6)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C20H30O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h13-16,21H,2-12H2,1H3/t13-,14-,15-,16-,17-,18?,20+/m0/s1
InChIKeyHSBYTPBQIJJGLO-FISHDJIJSA-N
MW334.46 g/mol
LogP3.02
Rot. Bonds

About (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol

(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol (PubChem CID 22841580) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol.

Molecular Properties

Compound Name(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol
PubChem CID22841580
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC45CC6(CC[C@@]34O5)OCCO6)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C20H30O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h13-16,21H,2-12H2,1H3/t13-,14-,15-,16-,17-,18?,20+/m0/s1
InChIKeyHSBYTPBQIJJGLO-FISHDJIJSA-N
XLogP3.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,2'-1,3-dioxolane]-17-ol
CID 125028227
(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
(5'R,8'S,9'S,10'S,13'S,14'S,17'S)-10'-(3-bromoprop-2-ynyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
CID 70376616
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromen-1-ol
CID 97106674
(1'R,5'S,6'S,9'S,10'S,13'R)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 11450400
(1'S,5'S,6'R,9'R,10'S,13'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
CID 54192588
(8R,9S,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 99565038
(8S,9R,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 124837104
(8'R,9'S,13'S,14'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15160283
(6R,10R,11R,14R,15R,23R)-6,10,15,19,19-pentamethyl-20-oxapentacyclo[9.9.3.01,6.07,23.010,14]tricosan-18-ol
CID 69167455
(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
(1R,2S,5S,6S,9S,10R)-5,18-dimethyl-14,17,19,22-tetraoxapentacyclo[11.11.0.02,10.05,9.018,23]tetracosan-6-ol
CID 22792585

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol?
The IUPAC name of (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol (CID 22841580) is (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol.
What is the SMILES notation for (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol?
The canonical SMILES for (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol is C[C@]12CC[C@H]3[C@@H](CCC45CC6(CC[C@@]34O5)OCCO6)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol?
The InChIKey is HSBYTPBQIJJGLO-FISHDJIJSA-N. The full InChI is InChI=1S/C20H30O4/c1-17-6-5-15-13(14(17)2-3-16(17)21)4-7-18-12-19(22-10-11-23-19)8-9-20(15,18)24-18/h13-16,21H,2-12H2,1H3/t13-,14-,15-,16-,17-,18?,20+/m0/s1.
What are the key properties of (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol?
(1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol has a molecular weight of 334.46 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,5'S,6'S,9'S,10'S)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadecane]-6'-ol is sourced from PubChem (CID 22841580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).