(4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol

C17H28O3 — CID 164624500

IUPAC(4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol
SMILESCC12CC34CC[C@H](O)C(C)(CCCO)C3C(CC1C4)O2
InChIInChI=1S/C17H28O3/c1-15(5-3-7-18)13(19)4-6-17-9-11-8-12(14(15)17)20-16(11,2)10-17/h11-14,18-19H,3-10H2,1-2H3/t11?,12?,13-,14?,15?,16?,17?/m0/s1
InChIKeyWZNUXKDTLONOOS-HZGJFSSPSA-N
MW280.41 g/mol
LogP2.49
Rot. Bonds3

About (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol

(4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol (PubChem CID 164624500) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol
PubChem CID164624500
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol
SMILESCC12CC34CC[C@H](O)C(C)(CCCO)C3C(CC1C4)O2
InChIInChI=1S/C17H28O3/c1-15(5-3-7-18)13(19)4-6-17-9-11-8-12(14(15)17)20-16(11,2)10-17/h11-14,18-19H,3-10H2,1-2H3/t11?,12?,13-,14?,15?,16?,17?/m0/s1
InChIKeyWZNUXKDTLONOOS-HZGJFSSPSA-N
XLogP2.49
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol?
The IUPAC name of (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol (CID 164624500) is (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol.
What is the SMILES notation for (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol?
The canonical SMILES for (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol is CC12CC34CC[C@H](O)C(C)(CCCO)C3C(CC1C4)O2.
What is the InChIKey of (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol?
The InChIKey is WZNUXKDTLONOOS-HZGJFSSPSA-N. The full InChI is InChI=1S/C17H28O3/c1-15(5-3-7-18)13(19)4-6-17-9-11-8-12(14(15)17)20-16(11,2)10-17/h11-14,18-19H,3-10H2,1-2H3/t11?,12?,13-,14?,15?,16?,17?/m0/s1.
What are the key properties of (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol?
(4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol has a molecular weight of 280.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol is sourced from PubChem (CID 164624500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).