(2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol

C20H32O3 — CID 118882432

IUPAC(2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol
SMILESC=C[C@](O)(CO)[C@@H]1C[C@@H]2[C@@]3(C)CCC4C[C@@]4(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C20H32O3/c1-5-20(22,12-21)16-10-15-17(2)8-6-13-11-18(13,3)14(17)7-9-19(15,4)23-16/h5,13-16,21-22H,1,6-12H2,2-4H3/t13?,14-,15-,16+,17+,18-,19-,20+/m1/s1
InChIKeyNMACPTAYJLRZHC-JZUVOLHPSA-N
MW320.47 g/mol
LogP3.30
Rot. Bonds3

About (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol

(2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol (PubChem CID 118882432) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol.

Molecular Properties

Compound Name(2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol
PubChem CID118882432
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol
SMILESC=C[C@](O)(CO)[C@@H]1C[C@@H]2[C@@]3(C)CCC4C[C@@]4(C)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C20H32O3/c1-5-20(22,12-21)16-10-15-17(2)8-6-13-11-18(13,3)14(17)7-9-19(15,4)23-16/h5,13-16,21-22H,1,6-12H2,2-4H3/t13?,14-,15-,16+,17+,18-,19-,20+/m1/s1
InChIKeyNMACPTAYJLRZHC-JZUVOLHPSA-N
XLogP3.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol?
The IUPAC name of (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol (CID 118882432) is (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol.
What is the SMILES notation for (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol?
The canonical SMILES for (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol is C=C[C@](O)(CO)[C@@H]1C[C@@H]2[C@@]3(C)CCC4C[C@@]4(C)[C@@H]3CC[C@@]2(C)O1.
What is the InChIKey of (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol?
The InChIKey is NMACPTAYJLRZHC-JZUVOLHPSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-20(22,12-21)16-10-15-17(2)8-6-13-11-18(13,3)14(17)7-9-19(15,4)23-16/h5,13-16,21-22H,1,6-12H2,2-4H3/t13?,14-,15-,16+,17+,18-,19-,20+/m1/s1.
What are the key properties of (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol?
(2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol has a molecular weight of 320.47 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S,2R,4S,6R,9S,10R)-1,6,10-trimethyl-5-oxatetracyclo[7.5.0.02,6.010,12]tetradecan-4-yl]but-3-ene-1,2-diol is sourced from PubChem (CID 118882432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).