(2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde

C20H26O7 — CID 10981737

IUPAC(2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C20H26O7/c1-19(2)24-15-14(13(10-21)22-11-12-8-6-5-7-9-12)23-18-17(16(15)25-19)26-20(3,4)27-18/h5-10,13-18H,11H2,1-4H3/t13-,14-,15+,16+,17-,18-/m1/s1
InChIKeyVRYNPDPTEBKTRR-GVLSGGHMSA-N
MW378.42 g/mol
LogP2.17
Rot. Bonds5

About (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde

(2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde (PubChem CID 10981737) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde.

Molecular Properties

Compound Name(2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde
PubChem CID10981737
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name(2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H](C=O)OCc1ccccc1
InChIInChI=1S/C20H26O7/c1-19(2)24-15-14(13(10-21)22-11-12-8-6-5-7-9-12)23-18-17(16(15)25-19)26-20(3,4)27-18/h5-10,13-18H,11H2,1-4H3/t13-,14-,15+,16+,17-,18-/m1/s1
InChIKeyVRYNPDPTEBKTRR-GVLSGGHMSA-N
XLogP2.17
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde?
The IUPAC name of (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde (CID 10981737) is (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde.
What is the SMILES notation for (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde?
The canonical SMILES for (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H](C=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde?
The InChIKey is VRYNPDPTEBKTRR-GVLSGGHMSA-N. The full InChI is InChI=1S/C20H26O7/c1-19(2)24-15-14(13(10-21)22-11-12-8-6-5-7-9-12)23-18-17(16(15)25-19)26-20(3,4)27-18/h5-10,13-18H,11H2,1-4H3/t13-,14-,15+,16+,17-,18-/m1/s1.
What are the key properties of (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde?
(2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde has a molecular weight of 378.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenylmethoxy-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde is sourced from PubChem (CID 10981737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).