(1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C34H43BrO2 — CID 118735718

IUPAC(1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3c4ccccc4c(Br)c4ccccc34)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C34H43BrO2/c1-31(2)18-10-19-33(4)28(31)17-22-34(5,37)29(33)16-21-32(3,36)20-15-25-23-11-6-8-13-26(23)30(35)27-14-9-7-12-24(25)27/h6-9,11-15,20,28-29,36-37H,10,16-19,21-22H2,1-5H3/b20-15+/t28-,29+,32-,33-,34+/m0/s1
InChIKeyDCXWCZSBPRCVCN-IUNTWFMOSA-N
MW563.62 g/mol
LogP9.29
Rot. Bonds5

About (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 118735718) has the molecular formula C34H43BrO2 and a molecular weight of 563.62 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID118735718
Molecular FormulaC34H43BrO2
Molecular Weight563.62 g/mol
Exact Mass562.24
IUPAC Name(1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3c4ccccc4c(Br)c4ccccc34)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C34H43BrO2/c1-31(2)18-10-19-33(4)28(31)17-22-34(5,37)29(33)16-21-32(3,36)20-15-25-23-11-6-8-13-26(23)30(35)27-14-9-7-12-24(25)27/h6-9,11-15,20,28-29,36-37H,10,16-19,21-22H2,1-5H3/b20-15+/t28-,29+,32-,33-,34+/m0/s1
InChIKeyDCXWCZSBPRCVCN-IUNTWFMOSA-N
XLogP9.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Related Compounds

(1R,2R,4aS,8aS)-1-[(E,3R)-5-(4-bromophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735716
[17-Bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol
CID 134864958
[3,8-Dibromo-6-[hydroxy(diphenyl)methyl]pyren-1-yl]-diphenylmethanol
CID 21595757
2,6-Dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol
CID 134940667
3,13,16-Tribromo-8-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaen-1-ol
CID 154716664
[3,6-Dibromo-8-[hydroxy(diphenyl)methyl]pyren-1-yl]-diphenylmethanol
CID 21595759
(4-Bromo-2,6-dimethylphenyl)-[10-(4-tert-butyl-2,6-dimethylphenyl)anthracen-9-yl]methanol
CID 101349744
2,6-Dibromo-9,10-bis(2-phenylphenyl)anthracene-9,10-diol
CID 20771540
9,10-Di(2-biphenylyl)-2-bromo-9,10-dihydroanthracene-9,10-diol
CID 20771553
2-Bromo-9,10-di-naphthalene-2-yl-9,10-dihydro-anthracene-9,10-diol
CID 22247166
2,6-Dibromo-9,10-dinaphthalen-2-ylanthracene-9,10-diol
CID 23160230
2-Bromo-9,10-dinaphthalen-1-ylanthracene-9,10-diol
CID 53627548

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 118735718) is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)/C=C/c3c4ccccc4c(Br)c4ccccc34)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is DCXWCZSBPRCVCN-IUNTWFMOSA-N. The full InChI is InChI=1S/C34H43BrO2/c1-31(2)18-10-19-33(4)28(31)17-22-34(5,37)29(33)16-21-32(3,36)20-15-25-23-11-6-8-13-26(23)30(35)27-14-9-7-12-24(25)27/h6-9,11-15,20,28-29,36-37H,10,16-19,21-22H2,1-5H3/b20-15+/t28-,29+,32-,33-,34+/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 563.62 g/mol, XLogP of 9.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 118735718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).