10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol

C24H34O4 — CID 123880459

IUPAC10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol
SMILESCC12CCC(O)CC1(O)C1C=C1C1C2CCC2(C)C1C1CC1C21CCC(O)O1
InChIInChI=1S/C24H34O4/c1-21-6-3-12(25)11-23(21,27)16-9-13(16)19-15(21)4-7-22(2)20(19)14-10-17(14)24(22)8-5-18(26)28-24/h9,12,14-20,25-27H,3-8,10-11H2,1-2H3
InChIKeyFUTOQDYESQBWLJ-UHFFFAOYSA-N
MW386.53 g/mol
LogP3.00
Rot. Bonds

About 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol

10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol (PubChem CID 123880459) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol.

Molecular Properties

Compound Name10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol
PubChem CID123880459
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol
SMILESCC12CCC(O)CC1(O)C1C=C1C1C2CCC2(C)C1C1CC1C21CCC(O)O1
InChIInChI=1S/C24H34O4/c1-21-6-3-12(25)11-23(21,27)16-9-13(16)19-15(21)4-7-22(2)20(19)14-10-17(14)24(22)8-5-18(26)28-24/h9,12,14-20,25-27H,3-8,10-11H2,1-2H3
InChIKeyFUTOQDYESQBWLJ-UHFFFAOYSA-N
XLogP3.00
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,2'S,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',5,7-triol
CID 124582430
(2R,5R,7S,10R,11S,14S,15S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2',5,7-triol;(2R,5R,7S,10R,11S,14S,15S,19S)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 158483276
(5R,7S,10R,14S,15S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,2'-oxirane]-5,7-diol
CID 89023592
(1R,2R,4R,5R,7S,10R,11R,14S,15S,16S,18S,19R)-5,7-dihydroxy-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-15,5'-oxolane]-2'-one
CID 139025212
(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(hydroxymethyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 71033782
(2R,5R,7S,10R,14S,15S,19S)-15-(3-hydroxypropyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 158483278
CID 70830592
CID 70830592
(1R,2R,4S,5R,7S,10R,11S,14S,16S,18S,19S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 99564879
(14S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 71120031
(1R,2R,4R,5R,7S,10R,11S,14S,16S,18S)-5,7-dihydroxy-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecan-15-one
CID 134832488
(3S,5R,6S,8R,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 124921310
(8S,9S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 132586853

Frequently Asked Questions

What is the IUPAC name of 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol?
The IUPAC name of 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol (CID 123880459) is 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol.
What is the SMILES notation for 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol?
The canonical SMILES for 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol is CC12CCC(O)CC1(O)C1C=C1C1C2CCC2(C)C1C1CC1C21CCC(O)O1.
What is the InChIKey of 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol?
The InChIKey is FUTOQDYESQBWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4/c1-21-6-3-12(25)11-23(21,27)16-9-13(16)19-15(21)4-7-22(2)20(19)14-10-17(14)24(22)8-5-18(26)28-24/h9,12,14-20,25-27H,3-8,10-11H2,1-2H3.
What are the key properties of 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol?
10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol has a molecular weight of 386.53 g/mol, XLogP of 3.00, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-2-ene-15,5'-oxolane]-2',5,7-triol is sourced from PubChem (CID 123880459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).