(1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol

C20H32O8 — CID 139039054

IUPAC(1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol
SMILESCC1(C)OC[C@]23O[C@H]2C[C@H](O)[C@@]3(C)O1.CC1(C)OC[C@]23O[C@H]2C[C@H](O)[C@@]3(C)O1
InChIInChI=1S/2C10H16O4/c2*1-8(2)12-5-10-7(13-10)4-6(11)9(10,3)14-8/h2*6-7,11H,4-5H2,1-3H3/t2*6-,7-,9+,10-/m00/s1
InChIKeyQUGSHTHMGZCSIE-LVPPNOTASA-N
MW400.47 g/mol
LogP0.86
Rot. Bonds

About (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol

(1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol (PubChem CID 139039054) has the molecular formula C20H32O8 and a molecular weight of 400.47 g/mol. Its IUPAC name is (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol.

Molecular Properties

Compound Name(1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol
PubChem CID139039054
Molecular FormulaC20H32O8
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name(1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol
SMILESCC1(C)OC[C@]23O[C@H]2C[C@H](O)[C@@]3(C)O1.CC1(C)OC[C@]23O[C@H]2C[C@H](O)[C@@]3(C)O1
InChIInChI=1S/2C10H16O4/c2*1-8(2)12-5-10-7(13-10)4-6(11)9(10,3)14-8/h2*6-7,11H,4-5H2,1-3H3/t2*6-,7-,9+,10-/m00/s1
InChIKeyQUGSHTHMGZCSIE-LVPPNOTASA-N
XLogP0.86
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol with MolForge

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Related Compounds

(3'aS,4R,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101246367
(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 12719660
(3'aS,7'S,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 11118797
(3'aS,4R,7'R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101152992
2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 4526019
(1S,3S,5S,6R,9R)-6,9-dimethyl-7-oxatricyclo[4.3.0.03,9]nonane-1,5-diol
CID 139124142
(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol
CID 11333120
(1'S,3'R,4R,6'S)-2,2,6'-trimethylspiro[1,3-dioxane-4,5'-7-oxabicyclo[4.1.0]heptane]-3'-ol
CID 11322138
(1S,2R,6S,7R,8R,9R)-8,9-dibromo-4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
CID 11131187
(4S)-2,2,4-trimethyl-4-propyl-1,3-dioxolane
CID 58254236
4-bromo-2,2,4-trimethyl-1,3-dioxolane
CID 163687998
(3'aR,4S,6'S,6'aS)-6'-(iodomethyl)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]
CID 53359686

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol?
The IUPAC name of (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol (CID 139039054) is (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol.
What is the SMILES notation for (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol?
The canonical SMILES for (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol is CC1(C)OC[C@]23O[C@H]2C[C@H](O)[C@@]3(C)O1.CC1(C)OC[C@]23O[C@H]2C[C@H](O)[C@@]3(C)O1.
What is the InChIKey of (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol?
The InChIKey is QUGSHTHMGZCSIE-LVPPNOTASA-N. The full InChI is InChI=1S/2C10H16O4/c2*1-8(2)12-5-10-7(13-10)4-6(11)9(10,3)14-8/h2*6-7,11H,4-5H2,1-3H3/t2*6-,7-,9+,10-/m00/s1.
What are the key properties of (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol?
(1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol has a molecular weight of 400.47 g/mol, XLogP of 0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,6R)-6,8,8-trimethyl-2,7,9-trioxatricyclo[4.4.0.01,3]decan-5-ol is sourced from PubChem (CID 139039054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).