(1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform

C16H23Cl3O4 — CID 139092108

IUPAC(1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform
SMILESC=C1COC(=O)[C@]12C[C@H]1C[C@H](O)C[C@H](C)[C@@]1(C)[C@@H]2O.ClC(Cl)Cl
InChIInChI=1S/C15H22O4.CHCl3/c1-8-4-11(16)5-10-6-15(12(17)14(8,10)3)9(2)7-19-13(15)18;2-1(3)4/h8,10-12,16-17H,2,4-7H2,1,3H3;1H/t8-,10+,11+,12-,14+,15+;/m0./s1
InChIKeyUXOXZCNCBDIOGF-KSKLYDPPSA-N
MW385.72 g/mol
LogP3.25
Rot. Bonds

About (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform

(1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform (PubChem CID 139092108) has the molecular formula C16H23Cl3O4 and a molecular weight of 385.72 g/mol. Its IUPAC name is (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform.

Molecular Properties

Compound Name(1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform
PubChem CID139092108
Molecular FormulaC16H23Cl3O4
Molecular Weight385.72 g/mol
Exact Mass384.07
IUPAC Name(1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform
SMILESC=C1COC(=O)[C@]12C[C@H]1C[C@H](O)C[C@H](C)[C@@]1(C)[C@@H]2O.ClC(Cl)Cl
InChIInChI=1S/C15H22O4.CHCl3/c1-8-4-11(16)5-10-6-15(12(17)14(8,10)3)9(2)7-19-13(15)18;2-1(3)4/h8,10-12,16-17H,2,4-7H2,1,3H3;1H/t8-,10+,11+,12-,14+,15+;/m0./s1
InChIKeyUXOXZCNCBDIOGF-KSKLYDPPSA-N
XLogP3.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.72
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10587551
(2R,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one
CID 146157897
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[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate
CID 163080476
(3R,4R)-3-hydroxy-3,4-dimethyloxolan-2-one
CID 97303838
[(1R,2R,3aR,4S,7S,7aR)-3a,4-dimethyl-7-(3-methylbutanoyloxy)-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
CID 10598852
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CID 102244727
[(2R,3S,3aS,4S,7R,7aS)-7,7a-dimethyl-4'-methylidene-3-(4-methyl-2-oxopentyl)-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate
CID 162828598
(1S,4S,6S)-4-hydroxy-1-methylbicyclo[4.1.0]heptan-2-one
CID 59968754
(1S,6R,10R)-10-hydroxy-9,9-dimethyl-3-oxatricyclo[6.2.1.01,6]undecan-4-one
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[(2R,3aR,7aR)-3a,4-dimethyl-4'-methylidene-7-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] (Z)-2-methylbut-2-enoate
CID 154790774
(1R,2R,2'R,3aS,4R,5S,7aS)-2'-methoxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-1,4,5-triol
CID 85472854

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform?
The IUPAC name of (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform (CID 139092108) is (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform.
What is the SMILES notation for (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform?
The canonical SMILES for (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform is C=C1COC(=O)[C@]12C[C@H]1C[C@H](O)C[C@H](C)[C@@]1(C)[C@@H]2O.ClC(Cl)Cl.
What is the InChIKey of (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform?
The InChIKey is UXOXZCNCBDIOGF-KSKLYDPPSA-N. The full InChI is InChI=1S/C15H22O4.CHCl3/c1-8-4-11(16)5-10-6-15(12(17)14(8,10)3)9(2)7-19-13(15)18;2-1(3)4/h8,10-12,16-17H,2,4-7H2,1,3H3;1H/t8-,10+,11+,12-,14+,15+;/m0./s1.
What are the key properties of (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform?
(1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform has a molecular weight of 385.72 g/mol, XLogP of 3.25, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3aS,5R,7S,7aR)-1,5-dihydroxy-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one;chloroform is sourced from PubChem (CID 139092108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).