(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

C23H34O4 — CID 70698160

IUPAC(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
SMILESCC[C@@H]1[C@H]2CCCCC3[C@H]2[C@H](C[C@@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3/t11-,12-,13+,14+,15?,16-,17+,18-,19+,20-,21-/m0/s1
InChIKeyVLCNUQYQHZUOOD-GFITZGPESA-N
MW374.52 g/mol
LogP4.21
Rot. Bonds2

About (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one

(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one (PubChem CID 70698160) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one.

Molecular Properties

Compound Name(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
PubChem CID70698160
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
SMILESCC[C@@H]1[C@H]2CCCCC3[C@H]2[C@H](C[C@@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3/t11-,12-,13+,14+,15?,16-,17+,18-,19+,20-,21-/m0/s1
InChIKeyVLCNUQYQHZUOOD-GFITZGPESA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
The IUPAC name of (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one (CID 70698160) is (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one.
What is the SMILES notation for (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
The canonical SMILES for (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one is CC[C@@H]1[C@H]2CCCCC3[C@H]2[C@H](C[C@@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C.
What is the InChIKey of (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
The InChIKey is VLCNUQYQHZUOOD-GFITZGPESA-N. The full InChI is InChI=1S/C23H34O4/c1-4-13-14-7-5-6-8-15-16(18-9-11(2)22(24)26-18)10-17(20(14)15)19-12(3)23(25)27-21(13)19/h11-21H,4-10H2,1-3H3/t11-,12-,13+,14+,15?,16-,17+,18-,19+,20-,21-/m0/s1.
What are the key properties of (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one?
(1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one has a molecular weight of 374.52 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9S,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one is sourced from PubChem (CID 70698160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).