(2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol

C11H18O3 — CID 89169050

IUPAC(2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol
SMILESC[C@@]12C[C@H](O)C[C@@H]1CC1(C2)OCCO1
InChIInChI=1S/C11H18O3/c1-10-6-9(12)4-8(10)5-11(7-10)13-2-3-14-11/h8-9,12H,2-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyPMSKDLKMQKBGIV-BBBLOLIVSA-N
MW198.26 g/mol
LogP1.30
Rot. Bonds

About (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol

(2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol (PubChem CID 89169050) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol.

Molecular Properties

Compound Name(2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol
PubChem CID89169050
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol
SMILESC[C@@]12C[C@H](O)C[C@@H]1CC1(C2)OCCO1
InChIInChI=1S/C11H18O3/c1-10-6-9(12)4-8(10)5-11(7-10)13-2-3-14-11/h8-9,12H,2-7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyPMSKDLKMQKBGIV-BBBLOLIVSA-N
XLogP1.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3'aS,6'aR)-5,5-dimethyl-hexahydro-1'H-spiro[1,3-dioxane-2,2'-pentalene]-5'-ol
CID 11368129
(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
CID 90682014
5,5-dimethyl-hexahydro-1'H-spiro[1,3-dioxane-2,2'-pentalene]-5'-ol
CID 13247525
(3aS,3bR,6aS,7S,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-7-ol
CID 13967840
(1r,3r,4s)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143308
(1r,3r,4r)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143309
(1r,3s,4r)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143310
(1r,3s,4s)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143311
(1'R,3'aR,9'R,9'aR)-1',8',8'-trimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7,9,9a-octahydro-1H-cyclopenta[8]annulene]-9'-ol
CID 139057880
(1S)-1-[(1R,2R,4S)-2-(hydroxymethyl)-3,3-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopentyl]ethanol
CID 154720137
(R)-1-((3aR,5R,6R,6aR)-3a-(2-hydroxyethyl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolan]-6-yl)pent-3-yn-1-ol
CID 164889759
(R)-1-((3aR,5R,6R,6aR)-3a-((S)-1-hydroxypropan-2-yl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolan]-6-yl)pent-3-yn-1-ol
CID 164889850

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol?
The IUPAC name of (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol (CID 89169050) is (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol.
What is the SMILES notation for (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol?
The canonical SMILES for (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol is C[C@@]12C[C@H](O)C[C@@H]1CC1(C2)OCCO1.
What is the InChIKey of (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol?
The InChIKey is PMSKDLKMQKBGIV-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H18O3/c1-10-6-9(12)4-8(10)5-11(7-10)13-2-3-14-11/h8-9,12H,2-7H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol?
(2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol has a molecular weight of 198.26 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aS)-6a-methylspiro[1,2,3,3a,4,6-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol is sourced from PubChem (CID 89169050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).