4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol

C15H17ClO3 — CID 18601245

IUPAC4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol
SMILESOCCCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C15H17ClO3/c16-9-5-8(3-1-2-4-17)14-10(6-9)13-11(18-14)7-12-15(13)19-12/h5-6,11-13,15,17H,1-4,7H2/t11?,12-,13?,15-/m1/s1
InChIKeyUHWWRHHTUIJNRN-HNQLUHSGSA-N
MW280.75 g/mol
LogP2.67
Rot. Bonds4

About 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol

4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol (PubChem CID 18601245) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol
PubChem CID18601245
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Name4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol
SMILESOCCCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C15H17ClO3/c16-9-5-8(3-1-2-4-17)14-10(6-9)13-11(18-14)7-12-15(13)19-12/h5-6,11-13,15,17H,1-4,7H2/t11?,12-,13?,15-/m1/s1
InChIKeyUHWWRHHTUIJNRN-HNQLUHSGSA-N
XLogP2.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol?
The IUPAC name of 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol (CID 18601245) is 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol.
What is the SMILES notation for 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol?
The canonical SMILES for 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol is OCCCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21.
What is the InChIKey of 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol?
The InChIKey is UHWWRHHTUIJNRN-HNQLUHSGSA-N. The full InChI is InChI=1S/C15H17ClO3/c16-9-5-8(3-1-2-4-17)14-10(6-9)13-11(18-14)7-12-15(13)19-12/h5-6,11-13,15,17H,1-4,7H2/t11?,12-,13?,15-/m1/s1.
What are the key properties of 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol?
4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol has a molecular weight of 280.75 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butan-1-ol is sourced from PubChem (CID 18601245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).