(1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol

C7H8O4 — CID 12528736

IUPAC(1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol
SMILESOC1[C@H]2O[C@H]2[C@@H]2O[C@@H]2[C@H]2O[C@@H]12
InChIInChI=1S/C7H8O4/c8-1-2-4(9-2)6-7(11-6)5-3(1)10-5/h1-8H/t1?,2-,3+,4-,5+,6+,7-
InChIKeyPXUPTDGHUYCTLV-AJPIBUDJSA-N
MW156.14 g/mol
LogP-1.34
Rot. Bonds

About (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol

(1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol (PubChem CID 12528736) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol.

Molecular Properties

Compound Name(1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol
PubChem CID12528736
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol
SMILESOC1[C@H]2O[C@H]2[C@@H]2O[C@@H]2[C@H]2O[C@@H]12
InChIInChI=1S/C7H8O4/c8-1-2-4(9-2)6-7(11-6)5-3(1)10-5/h1-8H/t1?,2-,3+,4-,5+,6+,7-
InChIKeyPXUPTDGHUYCTLV-AJPIBUDJSA-N
XLogP-1.34
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 130150362
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CID 130831191
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CID 25186851
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CID 98289950

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol?
The IUPAC name of (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol (CID 12528736) is (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol.
What is the SMILES notation for (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol?
The canonical SMILES for (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol is OC1[C@H]2O[C@H]2[C@@H]2O[C@@H]2[C@H]2O[C@@H]12.
What is the InChIKey of (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol?
The InChIKey is PXUPTDGHUYCTLV-AJPIBUDJSA-N. The full InChI is InChI=1S/C7H8O4/c8-1-2-4(9-2)6-7(11-6)5-3(1)10-5/h1-8H/t1?,2-,3+,4-,5+,6+,7-.
What are the key properties of (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol?
(1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol has a molecular weight of 156.14 g/mol, XLogP of -1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,7S,9R)-3,6,10-trioxatetracyclo[7.1.0.02,4.05,7]decan-8-ol is sourced from PubChem (CID 12528736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).