(2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]

C22H35NO3 — CID 123679351

IUPAC(2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]
SMILESC[C@]12CCC3[C@@H](CC[C@H]4CCC(N=O)CC[C@]34C)[C@@H]1CCC21OCCO1
InChIInChI=1S/C22H35NO3/c1-20-10-7-16(23-24)5-3-15(20)4-6-17-18(20)8-11-21(2)19(17)9-12-22(21)25-13-14-26-22/h15-19H,3-14H2,1-2H3/t15-,16?,17-,18?,19+,20+,21+/m1/s1
InChIKeyNSHKMSZQGZTROF-QPWJRLNUSA-N
MW361.53 g/mol
LogP5.30
Rot. Bonds1

About (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]

(2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane] (PubChem CID 123679351) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane].

Molecular Properties

Compound Name(2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]
PubChem CID123679351
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]
SMILESC[C@]12CCC3[C@@H](CC[C@H]4CCC(N=O)CC[C@]34C)[C@@H]1CCC21OCCO1
InChIInChI=1S/C22H35NO3/c1-20-10-7-16(23-24)5-3-15(20)4-6-17-18(20)8-11-21(2)19(17)9-12-22(21)25-13-14-26-22/h15-19H,3-14H2,1-2H3/t15-,16?,17-,18?,19+,20+,21+/m1/s1
InChIKeyNSHKMSZQGZTROF-QPWJRLNUSA-N
XLogP5.30
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane] with MolForge

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Related Compounds

(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
(3S,8R,10S,13S,14S)-3-azido-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 156624790
(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
(5'R,8'R,9'S,10'S,13'S,14'S)-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'-one
CID 99566344
(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
(5'R,8'R,9'S,10'S,13'R,14'R)-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'-one
CID 11868104
(5'R,8'S,9'R,10'S,13'R,14'R)-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'-one
CID 124911722
2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 76731993
(5'S,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]
CID 11872550
(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11164777
(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

Frequently Asked Questions

What is the IUPAC name of (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]?
The IUPAC name of (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane] (CID 123679351) is (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane].
What is the SMILES notation for (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]?
The canonical SMILES for (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane] is C[C@]12CCC3[C@@H](CC[C@H]4CCC(N=O)CC[C@]34C)[C@@H]1CCC21OCCO1.
What is the InChIKey of (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]?
The InChIKey is NSHKMSZQGZTROF-QPWJRLNUSA-N. The full InChI is InChI=1S/C22H35NO3/c1-20-10-7-16(23-24)5-3-15(20)4-6-17-18(20)8-11-21(2)19(17)9-12-22(21)25-13-14-26-22/h15-19H,3-14H2,1-2H3/t15-,16?,17-,18?,19+,20+,21+/m1/s1.
What are the key properties of (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]?
(2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane] has a molecular weight of 361.53 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane] is sourced from PubChem (CID 123679351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).