(4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol

C18H30O4 — CID 134882708

IUPAC(4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
SMILESCCCCCCCC#CC[C@@H]1O[C@H]2COC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-14-16(19)17-15(21-14)13-20-18(2,3)22-17/h14-17,19H,4-9,12-13H2,1-3H3/t14-,15-,16+,17+/m0/s1
InChIKeyCCEAPMRNEZCMFF-MWDXBVQZSA-N
MW310.43 g/mol
LogP3.02
Rot. Bonds6

About (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol

(4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol (PubChem CID 134882708) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
PubChem CID134882708
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
SMILESCCCCCCCC#CC[C@@H]1O[C@H]2COC(C)(C)O[C@H]2[C@@H]1O
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-14-16(19)17-15(21-14)13-20-18(2,3)22-17/h14-17,19H,4-9,12-13H2,1-3H3/t14-,15-,16+,17+/m0/s1
InChIKeyCCEAPMRNEZCMFF-MWDXBVQZSA-N
XLogP3.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol with MolForge

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Related Compounds

(3aS,4Z,6R,6aS)-4-(1-bromotridec-2-ynylidene)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 46846116
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-2-yn-1-one
CID 21178118
N-(8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 3457537
N-[(4aR,6R,7R,8S,8aR)-8-hydroxy-2,2-dimethyl-6-octoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 129428846
(4aR,6R,7R,8R,8aS)-2,2-dimethyl-6-propoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 174939901
6-ethyl-2,2,7-trimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 20716974
(2S)-2-non-2-ynyloxirane
CID 12065674
[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 56613627
(1R,3R,4R,7R,8R,12R,13S,14S,19R)-4-(hydroxymethyl)-10,10,16,16-tetramethyl-2,5,9,11,15,17,20-heptaoxatetracyclo[10.8.0.03,8.014,19]icosane-6,7,13-triol
CID 101032493
(4aR,6S,7R,8S,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 12897372
(4aR,6S,7S,8R,8aS)-6-methoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 71750396
(4aR,6S,7S,8R,8aR)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 162872982

Frequently Asked Questions

What is the IUPAC name of (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol (CID 134882708) is (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol is CCCCCCCC#CC[C@@H]1O[C@H]2COC(C)(C)O[C@H]2[C@@H]1O.
What is the InChIKey of (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
The InChIKey is CCEAPMRNEZCMFF-MWDXBVQZSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-14-16(19)17-15(21-14)13-20-18(2,3)22-17/h14-17,19H,4-9,12-13H2,1-3H3/t14-,15-,16+,17+/m0/s1.
What are the key properties of (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol?
(4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol has a molecular weight of 310.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6S,7R,7aS)-6-dec-2-ynyl-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 134882708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).