(6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol

C20H34O3 — CID 59043491

IUPAC(6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol
SMILESC=C(C)CC(O)C[C@@H](C)[C@H]1CCC2C3(CCC[C@@]21C)OCCO3
InChIInChI=1S/C20H34O3/c1-14(2)12-16(21)13-15(3)17-6-7-18-19(17,4)8-5-9-20(18)22-10-11-23-20/h15-18,21H,1,5-13H2,2-4H3/t15-,16?,17-,18?,19-/m1/s1
InChIKeyWBXHRFDIHKJCEZ-RECFNFPXSA-N
MW322.49 g/mol
LogP4.30
Rot. Bonds5

About (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol

(6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol (PubChem CID 59043491) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol.

Molecular Properties

Compound Name(6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol
PubChem CID59043491
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol
SMILESC=C(C)CC(O)C[C@@H](C)[C@H]1CCC2C3(CCC[C@@]21C)OCCO3
InChIInChI=1S/C20H34O3/c1-14(2)12-16(21)13-15(3)17-6-7-18-19(17,4)8-5-9-20(18)22-10-11-23-20/h15-18,21H,1,5-13H2,2-4H3/t15-,16?,17-,18?,19-/m1/s1
InChIKeyWBXHRFDIHKJCEZ-RECFNFPXSA-N
XLogP4.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol?
The IUPAC name of (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol (CID 59043491) is (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol.
What is the SMILES notation for (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol?
The canonical SMILES for (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol is C=C(C)CC(O)C[C@@H](C)[C@H]1CCC2C3(CCC[C@@]21C)OCCO3.
What is the InChIKey of (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol?
The InChIKey is WBXHRFDIHKJCEZ-RECFNFPXSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(2)12-16(21)13-15(3)17-6-7-18-19(17,4)8-5-9-20(18)22-10-11-23-20/h15-18,21H,1,5-13H2,2-4H3/t15-,16?,17-,18?,19-/m1/s1.
What are the key properties of (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol?
(6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol has a molecular weight of 322.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1'R,7'aR)-7'a-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,7-hexahydro-1H-indene]-1'-yl]-2-methylhept-1-en-4-ol is sourced from PubChem (CID 59043491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).