(2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol

C22H36O5 — CID 129044676

IUPAC(2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol
SMILESCC1(O)CC2C[C@@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CCC34OCCO4)C2O1
InChIInChI=1S/C22H36O5/c1-19-7-4-15(23)12-14(19)13-21(3,24)27-18-16(19)5-8-20(2)17(18)6-9-22(20)25-10-11-26-22/h14-18,23-24H,4-13H2,1-3H3/t14?,15-,16?,17?,18?,19-,20-,21?/m0/s1
InChIKeyHJQXYOOOIURCRV-WQYDFPAVSA-N
MW380.53 g/mol
LogP3.22
Rot. Bonds

About (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol

(2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol (PubChem CID 129044676) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol.

Molecular Properties

Compound Name(2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol
PubChem CID129044676
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol
SMILESCC1(O)CC2C[C@@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CCC34OCCO4)C2O1
InChIInChI=1S/C22H36O5/c1-19-7-4-15(23)12-14(19)13-21(3,24)27-18-16(19)5-8-20(2)17(18)6-9-22(20)25-10-11-26-22/h14-18,23-24H,4-13H2,1-3H3/t14?,15-,16?,17?,18?,19-,20-,21?/m0/s1
InChIKeyHJQXYOOOIURCRV-WQYDFPAVSA-N
XLogP3.22
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol with MolForge

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Related Compounds

(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
(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
(3R,5R,8S,9R,10R,13R,14R,16S)-16-bromo-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 118580428
(3'S,5'S,8'R,9'S,10'R,13'R,14'R)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile
CID 162807673
(3'S,5'S,8'R,9'S,10'S,13'S,14'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile
CID 99566385
(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
(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99566094
(5S,8R,9S,10S,13R,14R)-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]
CID 11867840
CID 69010883
CID 69010883

Frequently Asked Questions

What is the IUPAC name of (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol?
The IUPAC name of (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol (CID 129044676) is (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol.
What is the SMILES notation for (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol?
The canonical SMILES for (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol is CC1(O)CC2C[C@@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CCC34OCCO4)C2O1.
What is the InChIKey of (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol?
The InChIKey is HJQXYOOOIURCRV-WQYDFPAVSA-N. The full InChI is InChI=1S/C22H36O5/c1-19-7-4-15(23)12-14(19)13-21(3,24)27-18-16(19)5-8-20(2)17(18)6-9-22(20)25-10-11-26-22/h14-18,23-24H,4-13H2,1-3H3/t14?,15-,16?,17?,18?,19-,20-,21?/m0/s1.
What are the key properties of (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol?
(2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol has a molecular weight of 380.53 g/mol, XLogP of 3.22, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,5'S,16'S)-2',9',16'-trimethylspiro[1,3-dioxolane-2,15'-10-oxatetracyclo[9.7.0.02,7.012,16]octadecane]-5',9'-diol is sourced from PubChem (CID 129044676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).