(3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol

C12H18O4 — CID 139194565

IUPAC(3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)/C=C\C=C/[C@@H]2CO
InChIInChI=1S/C12H18O4/c1-12(2)15-10-8(7-13)5-3-4-6-9(14)11(10)16-12/h3-6,8-11,13-14H,7H2,1-2H3/b5-3-,6-4-/t8-,9-,10+,11-/m1/s1
InChIKeyUCBYJZOPIOSOJK-VIQYFBQRSA-N
MW226.27 g/mol
LogP0.60
Rot. Bonds1

About (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol

(3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol (PubChem CID 139194565) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol
PubChem CID139194565
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](O)/C=C\C=C/[C@@H]2CO
InChIInChI=1S/C12H18O4/c1-12(2)15-10-8(7-13)5-3-4-6-9(14)11(10)16-12/h3-6,8-11,13-14H,7H2,1-2H3/b5-3-,6-4-/t8-,9-,10+,11-/m1/s1
InChIKeyUCBYJZOPIOSOJK-VIQYFBQRSA-N
XLogP0.60
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol with MolForge

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Related Compounds

Furanospartinol
CID 156582259
(2S,6E,8Z)-2-[(2S,4S)-4-(hydroxymethyl)-1,3-dioxolan-2-yl]icosa-6,8-dien-5-ol
CID 177645993
(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol
CID 46849798
Di-isopropylidene-3-allyl-glucofuranose
CID 129699620
(E,4R,5R)-7-[(4R,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol
CID 134862081
(E,4R,5R)-7-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-6-ene-1,4,5-triol
CID 134862119
(3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 135062285
(3aS,4R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10104239
(5S,6R,7R,8R)-2,2-dimethyl-6-(5-methylhex-1-enyl)-1,3,10-trioxaspiro[4.5]decane-6,7,8-triol
CID 53930474
(Z)-1-[(4R,5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-methylhex-2-en-1-ol
CID 58304353
(Z)-1-[(5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-5-methylhex-2-en-1-ol
CID 58304541
2-[(4S,5S)-5-[(Z)-1-methoxy-5-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 58750347

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol (CID 139194565) is (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol is CC1(C)O[C@@H]2[C@H](O1)[C@H](O)/C=C\C=C/[C@@H]2CO.
What is the InChIKey of (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol?
The InChIKey is UCBYJZOPIOSOJK-VIQYFBQRSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(2)15-10-8(7-13)5-3-4-6-9(14)11(10)16-12/h3-6,8-11,13-14H,7H2,1-2H3/b5-3-,6-4-/t8-,9-,10+,11-/m1/s1.
What are the key properties of (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol?
(3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol has a molecular weight of 226.27 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5Z,7Z,9R,9aS)-9-(hydroxymethyl)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 139194565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).