[(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol

C12H22O4 — CID 134865495

IUPAC[(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol
SMILESCC1(C)OC[C@H]2[C@@H](CO)CC(CO)[C@H]2CO1
InChIInChI=1S/C12H22O4/c1-12(2)15-6-10-8(4-13)3-9(5-14)11(10)7-16-12/h8-11,13-14H,3-7H2,1-2H3/t8-,9?,10+,11-/m1/s1
InChIKeyNUXKVEKQVZVXEI-TVTJGUELSA-N
MW230.30 g/mol
LogP0.62
Rot. Bonds2

About [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol

[(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol (PubChem CID 134865495) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol.

Molecular Properties

Compound Name[(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol
PubChem CID134865495
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name[(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol
SMILESCC1(C)OC[C@H]2[C@@H](CO)CC(CO)[C@H]2CO1
InChIInChI=1S/C12H22O4/c1-12(2)15-6-10-8(4-13)3-9(5-14)11(10)7-16-12/h8-11,13-14H,3-7H2,1-2H3/t8-,9?,10+,11-/m1/s1
InChIKeyNUXKVEKQVZVXEI-TVTJGUELSA-N
XLogP0.62
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol with MolForge

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Related Compounds

[2-(2,2-dimethyl-1,3-dioxolan-4-yl)cyclopropyl]methanol
CID 85125788
[(1S,3R,4R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)cyclopentyl]methanol
CID 142059683
[2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]cyclohexyl]methanol
CID 106359859
[(2S)-2-(hydroxymethyl)cyclopropyl]methanol
CID 67842260
(5-amino-2,2-dimethyloxan-4-yl)methanol
CID 162343129
[(3S)-5,5-dimethyloxolan-3-yl]methanol
CID 10796767
[(4S,6R)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methanol
CID 10986806
(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
CID 11029957
5-(2-bromoethyl)-2,2-dimethyl-1,3-dioxane;2-(2,2-dimethyl-1,3-dioxan-5-yl)ethanol
CID 161359020
3-[bis(2,2-dimethyl-1,3-dioxan-5-yl)amino]propan-1-ol
CID 20812561
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one
CID 101217854
(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-4-yl)methanol
CID 130148389

Frequently Asked Questions

What is the IUPAC name of [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol?
The IUPAC name of [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol (CID 134865495) is [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol.
What is the SMILES notation for [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol?
The canonical SMILES for [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol is CC1(C)OC[C@H]2[C@@H](CO)CC(CO)[C@H]2CO1.
What is the InChIKey of [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol?
The InChIKey is NUXKVEKQVZVXEI-TVTJGUELSA-N. The full InChI is InChI=1S/C12H22O4/c1-12(2)15-6-10-8(4-13)3-9(5-14)11(10)7-16-12/h8-11,13-14H,3-7H2,1-2H3/t8-,9?,10+,11-/m1/s1.
What are the key properties of [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol?
[(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol has a molecular weight of 230.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,6S,8aR)-6-(hydroxymethyl)-3,3-dimethyl-5,5a,6,7,8,8a-hexahydro-1H-cyclopenta[e][1,3]dioxepin-8-yl]methanol is sourced from PubChem (CID 134865495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).