(1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one

C19H30O4 — CID 155536856

IUPAC(1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
SMILESC[C@]12CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@]43C)(C1)OC2=O
InChIInChI=1S/C19H30O4/c1-16-6-4-14-18(3)9-12(21)8-17(2,11-20)13(18)5-7-19(14,10-16)23-15(16)22/h12-14,20-21H,4-11H2,1-3H3/t12-,13-,14+,16+,17+,18-,19+/m1/s1
InChIKeyMZTIRWMPPDNPFV-UETVFZEGSA-N
MW322.44 g/mol
LogP2.66
Rot. Bonds1

About (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one

(1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one (PubChem CID 155536856) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one.

Molecular Properties

Compound Name(1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
PubChem CID155536856
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name(1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
SMILESC[C@]12CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@]43C)(C1)OC2=O
InChIInChI=1S/C19H30O4/c1-16-6-4-14-18(3)9-12(21)8-17(2,11-20)13(18)5-7-19(14,10-16)23-15(16)22/h12-14,20-21H,4-11H2,1-3H3/t12-,13-,14+,16+,17+,18-,19+/m1/s1
InChIKeyMZTIRWMPPDNPFV-UETVFZEGSA-N
XLogP2.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
The IUPAC name of (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one (CID 155536856) is (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one.
What is the SMILES notation for (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
The canonical SMILES for (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one is C[C@]12CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@]43C)(C1)OC2=O.
What is the InChIKey of (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
The InChIKey is MZTIRWMPPDNPFV-UETVFZEGSA-N. The full InChI is InChI=1S/C19H30O4/c1-16-6-4-14-18(3)9-12(21)8-17(2,11-20)13(18)5-7-19(14,10-16)23-15(16)22/h12-14,20-21H,4-11H2,1-3H3/t12-,13-,14+,16+,17+,18-,19+/m1/s1.
What are the key properties of (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
(1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one has a molecular weight of 322.44 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,7S,9R,10S,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one is sourced from PubChem (CID 155536856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).