(4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione

C27H22O5 — CID 10251871

IUPAC(4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione
SMILESCC1(C)O[C@@H]2Cc3c4c(cc(OCc5ccccc5)c3[C@@H]2O1)C(=O)c1ccccc1C4=O
InChIInChI=1S/C27H22O5/c1-27(2)31-21-12-18-22-19(24(28)16-10-6-7-11-17(16)25(22)29)13-20(23(18)26(21)32-27)30-14-15-8-4-3-5-9-15/h3-11,13,21,26H,12,14H2,1-2H3/t21-,26-/m1/s1
InChIKeyRBLDNTPPMWCVGA-QFQXNSOFSA-N
MW426.47 g/mol
LogP4.79
Rot. Bonds3

About (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione

(4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione (PubChem CID 10251871) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione.

Molecular Properties

Compound Name(4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione
PubChem CID10251871
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Name(4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione
SMILESCC1(C)O[C@@H]2Cc3c4c(cc(OCc5ccccc5)c3[C@@H]2O1)C(=O)c1ccccc1C4=O
InChIInChI=1S/C27H22O5/c1-27(2)31-21-12-18-22-19(24(28)16-10-6-7-11-17(16)25(22)29)13-20(23(18)26(21)32-27)30-14-15-8-4-3-5-9-15/h3-11,13,21,26H,12,14H2,1-2H3/t21-,26-/m1/s1
InChIKeyRBLDNTPPMWCVGA-QFQXNSOFSA-N
XLogP4.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione?
The IUPAC name of (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione (CID 10251871) is (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione.
What is the SMILES notation for (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione?
The canonical SMILES for (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione is CC1(C)O[C@@H]2Cc3c4c(cc(OCc5ccccc5)c3[C@@H]2O1)C(=O)c1ccccc1C4=O.
What is the InChIKey of (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione?
The InChIKey is RBLDNTPPMWCVGA-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H22O5/c1-27(2)31-21-12-18-22-19(24(28)16-10-6-7-11-17(16)25(22)29)13-20(23(18)26(21)32-27)30-14-15-8-4-3-5-9-15/h3-11,13,21,26H,12,14H2,1-2H3/t21-,26-/m1/s1.
What are the key properties of (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione?
(4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione has a molecular weight of 426.47 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-6,6-dimethyl-10-phenylmethoxy-5,7-dioxapentacyclo[10.8.0.02,9.04,8.014,19]icosa-1,9,11,14,16,18-hexaene-13,20-dione is sourced from PubChem (CID 10251871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).