(1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]

C22H34O3 — CID 11887768

IUPAC(1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]
SMILESC[C@@]12CC[C@H]3[C@H](CC[C@]4(C)[C@H]3CCC43OCCO3)[C@]1(C)C[C@H]1O[C@H]1C2
InChIInChI=1S/C22H34O3/c1-19-7-4-14-15-6-9-22(23-10-11-24-22)20(15,2)8-5-16(14)21(19,3)13-18-17(12-19)25-18/h14-18H,4-13H2,1-3H3/t14-,15+,16+,17+,18-,19+,20-,21+/m1/s1
InChIKeyRCRKFBWQIMSUOE-VTSISHATSA-N
MW346.51 g/mol
LogP4.54
Rot. Bonds

About (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]

(1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane] (PubChem CID 11887768) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane].

Molecular Properties

Compound Name(1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]
PubChem CID11887768
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]
SMILESC[C@@]12CC[C@H]3[C@H](CC[C@]4(C)[C@H]3CCC43OCCO3)[C@]1(C)C[C@H]1O[C@H]1C2
InChIInChI=1S/C22H34O3/c1-19-7-4-14-15-6-9-22(23-10-11-24-22)20(15,2)8-5-16(14)21(19,3)13-18-17(12-19)25-18/h14-18H,4-13H2,1-3H3/t14-,15+,16+,17+,18-,19+,20-,21+/m1/s1
InChIKeyRCRKFBWQIMSUOE-VTSISHATSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane] with MolForge

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Related Compounds

CID 77472880
CID 77472880
(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,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
(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,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
CID 142612930
CID 142612930
(3'R,8'R,9'S,10'S,13'S,14'S)-3'-(3-hydroxypropyl)-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'-ol
CID 11315355
(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
(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
CID 134237730
CID 134237730
CID 144797601
CID 144797601
(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

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]?
The IUPAC name of (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane] (CID 11887768) is (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane].
What is the SMILES notation for (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]?
The canonical SMILES for (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane] is C[C@@]12CC[C@H]3[C@H](CC[C@]4(C)[C@H]3CCC43OCCO3)[C@]1(C)C[C@H]1O[C@H]1C2.
What is the InChIKey of (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]?
The InChIKey is RCRKFBWQIMSUOE-VTSISHATSA-N. The full InChI is InChI=1S/C22H34O3/c1-19-7-4-14-15-6-9-22(23-10-11-24-22)20(15,2)8-5-16(14)21(19,3)13-18-17(12-19)25-18/h14-18H,4-13H2,1-3H3/t14-,15+,16+,17+,18-,19+,20-,21+/m1/s1.
What are the key properties of (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]?
(1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane] has a molecular weight of 346.51 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane] is sourced from PubChem (CID 11887768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).