(2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol

C19H28O5 — CID 11382114

IUPAC(2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol
SMILESO[C@H]1C=C2CC[C@@H]3C4(CCC[C@@]3(C3OCCO3)[C@@H]2CC1)OCCO4
InChIInChI=1S/C19H28O5/c20-14-3-4-15-13(12-14)2-5-16-18(15,17-21-8-9-22-17)6-1-7-19(16)23-10-11-24-19/h12,14-17,20H,1-11H2/t14-,15-,16+,18-/m1/s1
InChIKeyLJXCHHHMJDGYDM-XLMAVXFVSA-N
MW336.43 g/mol
LogP2.38
Rot. Bonds1

About (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol

(2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol (PubChem CID 11382114) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol.

Molecular Properties

Compound Name(2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol
PubChem CID11382114
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol
SMILESO[C@H]1C=C2CC[C@@H]3C4(CCC[C@@]3(C3OCCO3)[C@@H]2CC1)OCCO4
InChIInChI=1S/C19H28O5/c20-14-3-4-15-13(12-14)2-5-16-18(15,17-21-8-9-22-17)6-1-7-19(16)23-10-11-24-19/h12,14-17,20H,1-11H2/t14-,15-,16+,18-/m1/s1
InChIKeyLJXCHHHMJDGYDM-XLMAVXFVSA-N
XLogP2.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol?
The IUPAC name of (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol (CID 11382114) is (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol.
What is the SMILES notation for (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol?
The canonical SMILES for (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol is O[C@H]1C=C2CC[C@@H]3C4(CCC[C@@]3(C3OCCO3)[C@@H]2CC1)OCCO4.
What is the InChIKey of (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol?
The InChIKey is LJXCHHHMJDGYDM-XLMAVXFVSA-N. The full InChI is InChI=1S/C19H28O5/c20-14-3-4-15-13(12-14)2-5-16-18(15,17-21-8-9-22-17)6-1-7-19(16)23-10-11-24-19/h12,14-17,20H,1-11H2/t14-,15-,16+,18-/m1/s1.
What are the key properties of (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol?
(2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol has a molecular weight of 336.43 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol is sourced from PubChem (CID 11382114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).