(1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane

C10H12O2 — CID 99721647

IUPAC(1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
SMILESC1[C@@H]2[C@H]3C[C@@H]4O[C@H]4[C@@H]3[C@H]1[C@H]1O[C@@H]21
InChIInChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-/m1/s1
InChIKeyBQQUFAMSJAKLNB-WEUZSKTRSA-N
MW164.20 g/mol
LogP0.81
Rot. Bonds

About (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane

(1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane (PubChem CID 99721647) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane.

Molecular Properties

Compound Name(1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
PubChem CID99721647
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
SMILESC1[C@@H]2[C@H]3C[C@@H]4O[C@H]4[C@@H]3[C@H]1[C@H]1O[C@@H]21
InChIInChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-/m1/s1
InChIKeyBQQUFAMSJAKLNB-WEUZSKTRSA-N
XLogP0.81
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane with MolForge

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Related Compounds

(1R,8R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
CID 53393744
5,12-dioxaheptacyclo[7.6.1.02,8.03,7.04,6.010,15.011,13]hexadecane
CID 123198267
7,9-bis(oxiran-2-yl)-3-oxatricyclo[4.3.0.02,4]nonane
CID 90138659
7-cyclopropyl-9-(oxiran-2-yl)-3-oxatricyclo[4.3.0.02,4]nonane
CID 121458537
(1S,2S,3R,5R,7R,8S,10S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-ol
CID 98541977
CID 20640902
CID 20640902
2-methyl-4,9-dioxatetracyclo[5.4.0.03,5.08,10]undecane
CID 156633397
(4S,6R)-5-oxaheptacyclo[7.6.1.13,7.111,14.02,8.04,6.010,15]octadecane
CID 59904064
9-ethenyl-4-oxatetracyclo[6.2.1.02,7.03,5]undecane
CID 59097462
4-oxatetracyclo[6.3.1.02,7.03,5]dodecan-10-ol
CID 142049798
11-methyl-5,12-dioxahexacyclo[7.5.1.13,7.02,8.04,6.010,14]hexadecane
CID 123539864
[dimethyl(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silyl]oxy-dimethyl-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-yl)silane
CID 102243381

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane?
The IUPAC name of (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane (CID 99721647) is (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane.
What is the SMILES notation for (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane?
The canonical SMILES for (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane is C1[C@@H]2[C@H]3C[C@@H]4O[C@H]4[C@@H]3[C@H]1[C@H]1O[C@@H]21.
What is the InChIKey of (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane?
The InChIKey is BQQUFAMSJAKLNB-WEUZSKTRSA-N. The full InChI is InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-/m1/s1.
What are the key properties of (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane?
(1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane has a molecular weight of 164.20 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,5S,7R,8R,9S,11R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane is sourced from PubChem (CID 99721647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).