(4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

C26H35ClO7 — CID 91098934

About (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

(4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione (PubChem CID 91098934) has the molecular formula C26H35ClO7 and a molecular weight of 495.01 g/mol. Its IUPAC name is (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.

Molecular Properties

• Compound Name: (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
• PubChem CID: 91098934
• Molecular Formula: C26H35ClO7
• Molecular Weight: 495.01 g/mol
• Exact Mass: 494.21
• IUPAC Name: (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
• SMILES: CCOCOc1cc(OCOCC)c2c(c1Cl)CC(=O)C=CCCC=CC[C@@H](C(C)C)OC2=O
• InChI: InChI=1S/C26H35ClO7/c1-5-30-16-32-22-15-23(33-17-31-6-2)25(27)20-14-19(28)12-10-8-7-9-11-13-21(18(3)4)34-26(29)24(20)22/h9-12,15,18,21H,5-8,13-14,16-17H2,1-4H3/t21-/m0/s1
• InChIKey: VPJJETDZNLXJHW-NRFANRHFSA-N
• XLogP: 5.67
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.01
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?

The IUPAC name of (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione (CID 91098934) is (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.

What is the SMILES notation for (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?

The canonical SMILES for (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is CCOCOc1cc(OCOCC)c2c(c1Cl)CC(=O)C=CCCC=CC[C@@H](C(C)C)OC2=O.

What is the InChIKey of (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?

The InChIKey is VPJJETDZNLXJHW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35ClO7/c1-5-30-16-32-22-15-23(33-17-31-6-2)25(27)20-14-19(28)12-10-8-7-9-11-13-21(18(3)4)34-26(29)24(20)22/h9-12,15,18,21H,5-8,13-14,16-17H2,1-4H3/t21-/m0/s1.

What are the key properties of (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?

(4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione has a molecular weight of 495.01 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-15-chloro-16,18-bis(ethoxymethoxy)-4-propan-2-yl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is sourced from PubChem (CID 91098934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).