[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol

C30H34O8 — CID 11135117

IUPAC[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OCc3ccccc3)c1OC)C/C(CO)=C(/CO)C2
InChIInChI=1S/C30H34O8/c1-33-23-13-19-11-21(15-31)22(16-32)12-20-14-24(34-2)28(38-17-18-9-7-6-8-10-18)30(37-5)26(20)25(19)29(36-4)27(23)35-3/h6-10,13-14,31-32H,11-12,15-17H2,1-5H3/b22-21-
InChIKeyWIPQUESFWFXDFP-DQRAZIAOSA-N
MW522.59 g/mol
LogP4.36
Rot. Bonds10

About [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol

[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol (PubChem CID 11135117) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol.

Molecular Properties

Compound Name[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol
PubChem CID11135117
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol
SMILESCOc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OCc3ccccc3)c1OC)C/C(CO)=C(/CO)C2
InChIInChI=1S/C30H34O8/c1-33-23-13-19-11-21(15-31)22(16-32)12-20-14-24(34-2)28(38-17-18-9-7-6-8-10-18)30(37-5)26(20)25(19)29(36-4)27(23)35-3/h6-10,13-14,31-32H,11-12,15-17H2,1-5H3/b22-21-
InChIKeyWIPQUESFWFXDFP-DQRAZIAOSA-N
XLogP4.36
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol with MolForge

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Related Compounds

[(9S,10R)-9,10-dihydroxy-3,4,5,14,16-pentamethoxy-10-(methylsulfonyloxymethyl)-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]methyl methanesulfonate
CID 11125399
(9R,13R)-9-hydroxy-3,5,17,18,19-pentamethoxy-4-phenylmethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
CID 10907605
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
CID 57327464
(5-fluoro-3-methoxy-2-phenylmethoxyphenyl)boronic acid
CID 164896021
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
CID 22933086
1-iodo-4,5-dimethoxy-3-methyl-2-phenylmethoxybenzene
CID 11143485
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
3,5-dimethoxy-N-(2-methylpropyl)-4-phenylmethoxy-N-propan-2-ylbenzamide
CID 55602174
1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-5,7-dimethoxy-2,3-dimethyl-6-phenylmethoxynaphthalene
CID 71601620

Frequently Asked Questions

What is the IUPAC name of [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol?
The IUPAC name of [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol (CID 11135117) is [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol.
What is the SMILES notation for [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol?
The canonical SMILES for [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol is COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OCc3ccccc3)c1OC)C/C(CO)=C(/CO)C2.
What is the InChIKey of [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol?
The InChIKey is WIPQUESFWFXDFP-DQRAZIAOSA-N. The full InChI is InChI=1S/C30H34O8/c1-33-23-13-19-11-21(15-31)22(16-32)12-20-14-24(34-2)28(38-17-18-9-7-6-8-10-18)30(37-5)26(20)25(19)29(36-4)27(23)35-3/h6-10,13-14,31-32H,11-12,15-17H2,1-5H3/b22-21-.
What are the key properties of [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol?
[(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol has a molecular weight of 522.59 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z)-10-(hydroxymethyl)-3,4,5,14,16-pentamethoxy-15-phenylmethoxy-9-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,9,12,14-heptaenyl]methanol is sourced from PubChem (CID 11135117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).