(4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]

C22H34O3 — CID 88916021

IUPAC(4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]
SMILESC[C@@H]1CC[C@]2(C)C3C(CC[C@@H]2C1)C1CCC2(OCCO2)[C@@]1(C)[C@H]1OC31
InChIInChI=1S/C22H34O3/c1-13-6-8-20(2)14(12-13)4-5-15-16-7-9-22(23-10-11-24-22)21(16,3)19-18(25-19)17(15)20/h13-19H,4-12H2,1-3H3/t13-,14-,15?,16?,17?,18?,19+,20+,21-/m1/s1
InChIKeyOMVGJAOSAHAMPN-ADNIMCRGSA-N
MW346.51 g/mol
LogP4.40
Rot. Bonds

About (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]

(4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane] (PubChem CID 88916021) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane].

Molecular Properties

Compound Name(4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]
PubChem CID88916021
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]
SMILESC[C@@H]1CC[C@]2(C)C3C(CC[C@@H]2C1)C1CCC2(OCCO2)[C@@]1(C)[C@H]1OC31
InChIInChI=1S/C22H34O3/c1-13-6-8-20(2)14(12-13)4-5-15-16-7-9-22(23-10-11-24-22)21(16,3)19-18(25-19)17(15)20/h13-19H,4-12H2,1-3H3/t13-,14-,15?,16?,17?,18?,19+,20+,21-/m1/s1
InChIKeyOMVGJAOSAHAMPN-ADNIMCRGSA-N
XLogP4.40
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane] with MolForge

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Related Compounds

lithium;alumane;(3R,5R,10S,12S,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;tert-butyl-[(2'S,4'R,5'R,13'R,15'R,18'S)-5',18'-dimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]-15'-yl]oxy-dimethylsilane;hydride;oxolane
CID 159835119
(5S,8S,9S,10S,11S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-11-ol
CID 121369488
(3S,11bS)-3,9,9,10,10a,11,11b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,10,11,11a-tetradecahydrobenzo[a]fluorene
CID 90978846
(3S,5S,8R,9S,10S,13S,14S)-3,5',5',10,13-pentamethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]
CID 121369478
(3'R,5'R,10'S,13'R)-3',10',13'-trimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-12'-one;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol;(3R,5R,10S,12S,13R)-3,10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-12-ol
CID 160957221
(3R,5R,8S,9S,10S,11S,13S,14S,17S)-11-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 121369468
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
N,N,3,10,13-pentamethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 174182390
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
(3S,8R,10S,13S,14S)-N,N,10,13-tetramethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-amine
CID 156624792
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950

Frequently Asked Questions

What is the IUPAC name of (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]?
The IUPAC name of (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane] (CID 88916021) is (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane].
What is the SMILES notation for (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]?
The canonical SMILES for (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane] is C[C@@H]1CC[C@]2(C)C3C(CC[C@@H]2C1)C1CCC2(OCCO2)[C@@]1(C)[C@H]1OC31.
What is the InChIKey of (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]?
The InChIKey is OMVGJAOSAHAMPN-ADNIMCRGSA-N. The full InChI is InChI=1S/C22H34O3/c1-13-6-8-20(2)14(12-13)4-5-15-16-7-9-22(23-10-11-24-22)21(16,3)19-18(25-19)17(15)20/h13-19H,4-12H2,1-3H3/t13-,14-,15?,16?,17?,18?,19+,20+,21-/m1/s1.
What are the key properties of (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane]?
(4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane] has a molecular weight of 346.51 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,5'R,13'R,15'R,18'S)-5',15',18'-trimethylspiro[1,3-dioxolane-2,6'-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecane] is sourced from PubChem (CID 88916021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).