(1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one

C16H24O4 — CID 139589838

IUPAC(1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one
SMILESC[C@@]1(O)CC[C@H]2[C@H](C1)[C@@H]1O[C@@H]1[C@@]1(C)OC(=O)CC[C@]21C
InChIInChI=1S/C16H24O4/c1-14(18)6-4-10-9(8-14)12-13(19-12)16(3)15(10,2)7-5-11(17)20-16/h9-10,12-13,18H,4-8H2,1-3H3/t9-,10-,12-,13-,14+,15+,16+/m0/s1
InChIKeyQHCSIRRKZRCGAM-KLRPXXPBSA-N
MW280.36 g/mol
LogP2.04
Rot. Bonds

About (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one

(1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one (PubChem CID 139589838) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one
PubChem CID139589838
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one
SMILESC[C@@]1(O)CC[C@H]2[C@H](C1)[C@@H]1O[C@@H]1[C@@]1(C)OC(=O)CC[C@]21C
InChIInChI=1S/C16H24O4/c1-14(18)6-4-10-9(8-14)12-13(19-12)16(3)15(10,2)7-5-11(17)20-16/h9-10,12-13,18H,4-8H2,1-3H3/t9-,10-,12-,13-,14+,15+,16+/m0/s1
InChIKeyQHCSIRRKZRCGAM-KLRPXXPBSA-N
XLogP2.04
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one?
The IUPAC name of (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one (CID 139589838) is (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one.
What is the SMILES notation for (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one?
The canonical SMILES for (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one is C[C@@]1(O)CC[C@H]2[C@H](C1)[C@@H]1O[C@@H]1[C@@]1(C)OC(=O)CC[C@]21C.
What is the InChIKey of (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one?
The InChIKey is QHCSIRRKZRCGAM-KLRPXXPBSA-N. The full InChI is InChI=1S/C16H24O4/c1-14(18)6-4-10-9(8-14)12-13(19-12)16(3)15(10,2)7-5-11(17)20-16/h9-10,12-13,18H,4-8H2,1-3H3/t9-,10-,12-,13-,14+,15+,16+/m0/s1.
What are the key properties of (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one?
(1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one has a molecular weight of 280.36 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,10R,11S,14R)-14-hydroxy-5,10,14-trimethyl-3,6-dioxatetracyclo[9.4.0.02,4.05,10]pentadecan-7-one is sourced from PubChem (CID 139589838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).